3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one

C22H17ClN6O — CID 140909765

IUPAC3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NC(C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C22H17ClN6O/c1-12(28-22-19(25-2)21(24)26-11-27-22)16-17(13-7-4-3-5-8-13)29-18-14(20(16)30)9-6-10-15(18)23/h3-12H,1H3,(H,29,30)(H3,24,26,27,28)
InChIKeyFPCFMOQZNLOSHC-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.94
Rot. Bonds4

About 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one

3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one (PubChem CID 140909765) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
PubChem CID140909765
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NC(C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C22H17ClN6O/c1-12(28-22-19(25-2)21(24)26-11-27-22)16-17(13-7-4-3-5-8-13)29-18-14(20(16)30)9-6-10-15(18)23/h3-12H,1H3,(H,29,30)(H3,24,26,27,28)
InChIKeyFPCFMOQZNLOSHC-UHFFFAOYSA-N
XLogP4.94
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one?
The IUPAC name of 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one (CID 140909765) is 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one is [C-]#[N+]c1c(N)ncnc1NC(C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one?
The InChIKey is FPCFMOQZNLOSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-12(28-22-19(25-2)21(24)26-11-27-22)16-17(13-7-4-3-5-8-13)29-18-14(20(16)30)9-6-10-15(18)23/h3-12H,1H3,(H,29,30)(H3,24,26,27,28).
What are the key properties of 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one?
3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one has a molecular weight of 416.87 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 140909765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).