N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide

C19H19ClN6O2 — CID 22546092

IUPACN-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(NC(C)=O)cc2)c1N
InChIInChI=1S/C19H19ClN6O2/c1-11(27)24-13-4-6-14(7-5-13)25-18-17(21)19(23-10-22-18)26-15-9-12(20)3-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,24,27)(H2,22,23,25,26)
InChIKeyBBVBAVVMXUFFDN-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22546092) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22546092
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC NameN-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(NC(C)=O)cc2)c1N
InChIInChI=1S/C19H19ClN6O2/c1-11(27)24-13-4-6-14(7-5-13)25-18-17(21)19(23-10-22-18)26-15-9-12(20)3-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,24,27)(H2,22,23,25,26)
InChIKeyBBVBAVVMXUFFDN-UHFFFAOYSA-N
XLogP4.17
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
6-N-(2,4-dichlorophenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142724
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
N-[4-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112930326
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 22546108
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
6-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358267
methyl 2-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22546112
N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 172839336

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 22546092) is N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide is COc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(NC(C)=O)cc2)c1N.
What is the InChIKey of N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is BBVBAVVMXUFFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11(27)24-13-4-6-14(7-5-13)25-18-17(21)19(23-10-22-18)26-15-9-12(20)3-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 398.85 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22546092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).