[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

C40H39Cl3N10O4 — CID 176553985

IUPAC[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cccc(N)c1Cl.CN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(N)c1Cl
InChIInChI=1S/C20H19Cl2N5O2.C20H20ClN5O2/c1-27(2)20(28)29-16-8-7-12(21)11-14(16)18(26-19-24-9-4-10-25-19)13-5-3-6-15(23)17(13)22;1-26(2)20(27)28-16-10-4-3-7-13(16)18(25-19-23-11-6-12-24-19)14-8-5-9-15(22)17(14)21/h3-11,18H,23H2,1-2H3,(H,24,25,26);3-12,18H,22H2,1-2H3,(H,23,24,25)
InChIKeyJMRUJTSVWOLPEB-UHFFFAOYSA-N
MW830.18 g/mol
LogP8.60
Rot. Bonds10

About [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 176553985) has the molecular formula C40H39Cl3N10O4 and a molecular weight of 830.18 g/mol. Its IUPAC name is [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
PubChem CID176553985
Molecular FormulaC40H39Cl3N10O4
Molecular Weight830.18 g/mol
Exact Mass828.22
IUPAC Name[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cccc(N)c1Cl.CN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(N)c1Cl
InChIInChI=1S/C20H19Cl2N5O2.C20H20ClN5O2/c1-27(2)20(28)29-16-8-7-12(21)11-14(16)18(26-19-24-9-4-10-25-19)13-5-3-6-15(23)17(13)22;1-26(2)20(27)28-16-10-4-3-7-13(16)18(25-19-23-11-6-12-24-19)14-8-5-9-15(22)17(14)21/h3-11,18H,23H2,1-2H3,(H,24,25,26);3-12,18H,22H2,1-2H3,(H,23,24,25)
InChIKeyJMRUJTSVWOLPEB-UHFFFAOYSA-N
XLogP8.60
TPSA186.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.18
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553942
[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176554040
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174321014
[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
CID 176554010
[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]hydrazine
CID 105191297
fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 176554047
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-pyrimidin-2-ylmethanamine
CID 62791218
[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553861
(2-bromo-5-chlorophenyl) N,N-dimethylcarbamate
CID 62706612
(3-iodoquinolin-5-yl) N,N-dimethylcarbamate
CID 134861107

Frequently Asked Questions

What is the IUPAC name of [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (CID 176553985) is [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(Cl)cc1C(Nc1ncccn1)c1cccc(N)c1Cl.CN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(N)c1Cl.
What is the InChIKey of [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is JMRUJTSVWOLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2.C20H20ClN5O2/c1-27(2)20(28)29-16-8-7-12(21)11-14(16)18(26-19-24-9-4-10-25-19)13-5-3-6-15(23)17(13)22;1-26(2)20(27)28-16-10-4-3-7-13(16)18(25-19-23-11-6-12-24-19)14-8-5-9-15(22)17(14)21/h3-11,18H,23H2,1-2H3,(H,24,25,26);3-12,18H,22H2,1-2H3,(H,23,24,25).
What are the key properties of [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 830.18 g/mol, XLogP of 8.60, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 176553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).