4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide

C25H34ClN5O4 — CID 118720076

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(OC)CC2)cc1Cl
InChIInChI=1S/C25H34ClN5O4/c1-34-19-8-6-17(7-9-19)29-24(33)20-14-28-25(31-11-3-4-18(31)15-32)30-23(20)27-13-16-5-10-22(35-2)21(26)12-16/h5,10,12,14,17-19,32H,3-4,6-9,11,13,15H2,1-2H3,(H,29,33)(H,27,28,30)/t17?,18-,19?/m0/s1
InChIKeyUBWIPQLTJURLSV-XBMUEBEBSA-N
MW504.03 g/mol
LogP3.40
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118720076) has the molecular formula C25H34ClN5O4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID118720076
Molecular FormulaC25H34ClN5O4
Molecular Weight504.03 g/mol
Exact Mass503.23
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(OC)CC2)cc1Cl
InChIInChI=1S/C25H34ClN5O4/c1-34-19-8-6-17(7-9-19)29-24(33)20-14-28-25(31-11-3-4-18(31)15-32)30-23(20)27-13-16-5-10-22(35-2)21(26)12-16/h5,10,12,14,17-19,32H,3-4,6-9,11,13,15H2,1-2H3,(H,29,33)(H,27,28,30)/t17?,18-,19?/m0/s1
InChIKeyUBWIPQLTJURLSV-XBMUEBEBSA-N
XLogP3.40
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide (CID 118720076) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(OC)CC2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is UBWIPQLTJURLSV-XBMUEBEBSA-N. The full InChI is InChI=1S/C25H34ClN5O4/c1-34-19-8-6-17(7-9-19)29-24(33)20-14-28-25(31-11-3-4-18(31)15-32)30-23(20)27-13-16-5-10-22(35-2)21(26)12-16/h5,10,12,14,17-19,32H,3-4,6-9,11,13,15H2,1-2H3,(H,29,33)(H,27,28,30)/t17?,18-,19?/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).