2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide

C20H21ClN6O2 — CID 123137271

IUPAC2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide
SMILESCOc1ccc(N)cc1Nc1ncc(Cl)c(N(C)Cc2ccccc2C(N)=O)n1
InChIInChI=1S/C20H21ClN6O2/c1-27(11-12-5-3-4-6-14(12)18(23)28)19-15(21)10-24-20(26-19)25-16-9-13(22)7-8-17(16)29-2/h3-10H,11,22H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyAVLZRLZZXDNQSN-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.20
Rot. Bonds7

About 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide

2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide (PubChem CID 123137271) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide.

Molecular Properties

Compound Name2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide
PubChem CID123137271
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide
SMILESCOc1ccc(N)cc1Nc1ncc(Cl)c(N(C)Cc2ccccc2C(N)=O)n1
InChIInChI=1S/C20H21ClN6O2/c1-27(11-12-5-3-4-6-14(12)18(23)28)19-15(21)10-24-20(26-19)25-16-9-13(22)7-8-17(16)29-2/h3-10H,11,22H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyAVLZRLZZXDNQSN-UHFFFAOYSA-N
XLogP3.20
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]-N-methylbenzamide;2-[[5-chloro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-methylamino]-N-methylbenzamide
CID 158927664
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 160606190
(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 131969691
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920
2-[(5-amino-2-methoxyphenyl)methylamino]benzamide
CID 61015082
[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175226350
5-amino-2-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carboxamide
CID 61359375
5-amino-2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 61111701
2-[5-[[5-chloro-4-[3-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171771859
N-[(2-chlorophenyl)methyl]-2-(2,5-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109257453

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide?
The IUPAC name of 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide (CID 123137271) is 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide.
What is the SMILES notation for 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide?
The canonical SMILES for 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide is COc1ccc(N)cc1Nc1ncc(Cl)c(N(C)Cc2ccccc2C(N)=O)n1.
What is the InChIKey of 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide?
The InChIKey is AVLZRLZZXDNQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-27(11-12-5-3-4-6-14(12)18(23)28)19-15(21)10-24-20(26-19)25-16-9-13(22)7-8-17(16)29-2/h3-10H,11,22H2,1-2H3,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide?
2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide has a molecular weight of 412.88 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]-methylamino]methyl]benzamide is sourced from PubChem (CID 123137271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).