1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

C24H28N6O3 — CID 44525935

IUPAC1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-32-20-7-3-17(4-8-20)15-26-24(31)28-19-12-14-30(16-19)22-11-13-25-23(29-22)27-18-5-9-21(33-2)10-6-18/h3-11,13,19H,12,14-16H2,1-2H3,(H,25,27,29)(H2,26,28,31)
InChIKeyNLZFLYXUYNIEBG-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.32
Rot. Bonds8

About 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 44525935) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID44525935
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-32-20-7-3-17(4-8-20)15-26-24(31)28-19-12-14-30(16-19)22-11-13-25-23(29-22)27-18-5-9-21(33-2)10-6-18/h3-11,13,19H,12,14-16H2,1-2H3,(H,25,27,29)(H2,26,28,31)
InChIKeyNLZFLYXUYNIEBG-UHFFFAOYSA-N
XLogP3.32
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

Thonzylamine
CID 5457
Lexibulin
CID 11351021
Thonzylamine Hydrochloride
CID 6136
2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
CID 145714280
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
3-(2-Chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540300

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 44525935) is 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(OC)cc4)n3)C2)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is NLZFLYXUYNIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-20-7-3-17(4-8-20)15-26-24(31)28-19-12-14-30(16-19)22-11-13-25-23(29-22)27-18-5-9-21(33-2)10-6-18/h3-11,13,19H,12,14-16H2,1-2H3,(H,25,27,29)(H2,26,28,31).
What are the key properties of 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 448.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 44525935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).