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

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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).