3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one

C113H87ClN22O10 — CID 159072857

IUPAC3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one
SMILES[C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2c(Cl)cccc2c1=O.[C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)ccnc1NCc1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C23H17ClN4O2.C23H19N5O2.C23H18N4O2.C22H17N5O2.C22H16N4O2/c1-13(28-23-19(26-2)17(25)11-12-27-23)18-20(29)15-9-6-10-16(24)22(15)30-21(18)14-7-4-3-5-8-14;1-13(26-23-19(25-3)22(24)27-14(2)28-23)18-20(29)16-11-7-8-12-17(16)30-21(18)15-9-5-4-6-10-15;1-14(27-23-20(25-2)17(24)12-13-26-23)19-21(28)16-10-6-7-11-18(16)29-22(19)15-8-4-3-5-9-15;1-13-26-21(23)18(24-2)22(27-13)25-12-16-19(28)15-10-6-7-11-17(15)29-20(16)14-8-4-3-5-9-14;1-24-19-17(23)11-12-25-22(19)26-13-16-20(27)15-9-5-6-10-18(15)28-21(16)14-7-3-2-4-8-14/h3-13H,1H3,(H3,25,27,28);4-13H,1-2H3,(H3,24,26,27,28);3-14H,1H3,(H3,24,26,27);3-11H,12H2,1H3,(H3,23,25,26,27);2-12H,13H2,(H3,23,25,26)
InChIKeyJZWRIESNFRSQMT-UHFFFAOYSA-N
MW1948.54 g/mol
LogP24.74
Rot. Bonds20

About 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one

3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one (PubChem CID 159072857) has the molecular formula C113H87ClN22O10 and a molecular weight of 1948.54 g/mol. Its IUPAC name is 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one
PubChem CID159072857
Molecular FormulaC113H87ClN22O10
Molecular Weight1948.54 g/mol
Exact Mass1946.67
IUPAC Name3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one
SMILES[C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2c(Cl)cccc2c1=O.[C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)ccnc1NCc1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C23H17ClN4O2.C23H19N5O2.C23H18N4O2.C22H17N5O2.C22H16N4O2/c1-13(28-23-19(26-2)17(25)11-12-27-23)18-20(29)15-9-6-10-16(24)22(15)30-21(18)14-7-4-3-5-8-14;1-13(26-23-19(25-3)22(24)27-14(2)28-23)18-20(29)16-11-7-8-12-17(16)30-21(18)15-9-5-4-6-10-15;1-14(27-23-20(25-2)17(24)12-13-26-23)19-21(28)16-10-6-7-11-18(16)29-22(19)15-8-4-3-5-9-15;1-13-26-21(23)18(24-2)22(27-13)25-12-16-19(28)15-10-6-7-11-17(15)29-20(16)14-8-4-3-5-9-14;1-24-19-17(23)11-12-25-22(19)26-13-16-20(27)15-9-5-6-10-18(15)28-21(16)14-7-3-2-4-8-14/h3-13H,1H3,(H3,25,27,28);4-13H,1-2H3,(H3,24,26,27,28);3-14H,1H3,(H3,24,26,27);3-11H,12H2,1H3,(H3,23,25,26,27);2-12H,13H2,(H3,23,25,26)
InChIKeyJZWRIESNFRSQMT-UHFFFAOYSA-N
XLogP24.74
TPSA453.33 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.54
LogP ≤ 524.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one?
The IUPAC name of 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one (CID 159072857) is 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one?
The canonical SMILES for 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one is [C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2c(Cl)cccc2c1=O.[C-]#[N+]c1c(N)ccnc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)ccnc1NCc1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NC(C)c1c(-c2ccccc2)oc2ccccc2c1=O.[C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)oc2ccccc2c1=O.
What is the InChIKey of 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one?
The InChIKey is JZWRIESNFRSQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2.C23H19N5O2.C23H18N4O2.C22H17N5O2.C22H16N4O2/c1-13(28-23-19(26-2)17(25)11-12-27-23)18-20(29)15-9-6-10-16(24)22(15)30-21(18)14-7-4-3-5-8-14;1-13(26-23-19(25-3)22(24)27-14(2)28-23)18-20(29)16-11-7-8-12-17(16)30-21(18)15-9-5-4-6-10-15;1-14(27-23-20(25-2)17(24)12-13-26-23)19-21(28)16-10-6-7-11-18(16)29-22(19)15-8-4-3-5-9-15;1-13-26-21(23)18(24-2)22(27-13)25-12-16-19(28)15-10-6-7-11-17(15)29-20(16)14-8-4-3-5-9-14;1-24-19-17(23)11-12-25-22(19)26-13-16-20(27)15-9-5-6-10-18(15)28-21(16)14-7-3-2-4-8-14/h3-13H,1H3,(H3,25,27,28);4-13H,1-2H3,(H3,24,26,27,28);3-14H,1H3,(H3,24,26,27);3-11H,12H2,1H3,(H3,23,25,26,27);2-12H,13H2,(H3,23,25,26).
What are the key properties of 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one?
3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one has a molecular weight of 1948.54 g/mol, XLogP of 24.74, 20 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylchromen-4-one;3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylchromen-4-one;3-[1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-2-phenylchromen-4-one;3-[[(4-amino-3-isocyano-2-pyridinyl)amino]methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 159072857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).