[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate

C23H28ClN7O4 — CID 175226350

IUPAC[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
SMILESCCN(CC)c1cc(OC)c(Nc2ncc(Cl)c(Nc3cc(OC(N)=O)ccc3OC)n2)cc1N
InChIInChI=1S/C23H28ClN7O4/c1-5-31(6-2)18-11-20(34-4)17(10-15(18)25)29-23-27-12-14(24)21(30-23)28-16-9-13(35-22(26)32)7-8-19(16)33-3/h7-12H,5-6,25H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyAYDIQDDXMSHKCY-UHFFFAOYSA-N
MW501.98 g/mol
LogP4.52
Rot. Bonds10

About [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate

[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate (PubChem CID 175226350) has the molecular formula C23H28ClN7O4 and a molecular weight of 501.98 g/mol. Its IUPAC name is [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate.

Molecular Properties

Compound Name[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
PubChem CID175226350
Molecular FormulaC23H28ClN7O4
Molecular Weight501.98 g/mol
Exact Mass501.19
IUPAC Name[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
SMILESCCN(CC)c1cc(OC)c(Nc2ncc(Cl)c(Nc3cc(OC(N)=O)ccc3OC)n2)cc1N
InChIInChI=1S/C23H28ClN7O4/c1-5-31(6-2)18-11-20(34-4)17(10-15(18)25)29-23-27-12-14(24)21(30-23)28-16-9-13(35-22(26)32)7-8-19(16)33-3/h7-12H,5-6,25H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyAYDIQDDXMSHKCY-UHFFFAOYSA-N
XLogP4.52
TPSA149.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175225764
tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine
CID 155183896
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 146246575
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
2-N-(5-amino-4-but-1-ynyl-2-methoxyphenyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90066353
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?
The IUPAC name of [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate (CID 175226350) is [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate.
What is the SMILES notation for [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?
The canonical SMILES for [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate is CCN(CC)c1cc(OC)c(Nc2ncc(Cl)c(Nc3cc(OC(N)=O)ccc3OC)n2)cc1N.
What is the InChIKey of [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?
The InChIKey is AYDIQDDXMSHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4/c1-5-31(6-2)18-11-20(34-4)17(10-15(18)25)29-23-27-12-14(24)21(30-23)28-16-9-13(35-22(26)32)7-8-19(16)33-3/h7-12H,5-6,25H2,1-4H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate?
[3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate has a molecular weight of 501.98 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[5-amino-4-(diethylamino)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate is sourced from PubChem (CID 175226350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).