4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H22ClN7O3 — CID 118720060

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C24H22ClN7O3/c1-34-20-7-6-16(11-19(20)25)12-29-22-18(23(33)30-14-21-27-9-4-10-28-21)13-31-24(32-22)35-15-17-5-2-3-8-26-17/h2-11,13H,12,14-15H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyNHPLELWQQWPFLE-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.44
Rot. Bonds10

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118720060) has the molecular formula C24H22ClN7O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118720060
Molecular FormulaC24H22ClN7O3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C24H22ClN7O3/c1-34-20-7-6-16(11-19(20)25)12-29-22-18(23(33)30-14-21-27-9-4-10-28-21)13-31-24(32-22)35-15-17-5-2-3-8-26-17/h2-11,13H,12,14-15H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyNHPLELWQQWPFLE-UHFFFAOYSA-N
XLogP3.44
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118720060) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is NHPLELWQQWPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3/c1-34-20-7-6-16(11-19(20)25)12-29-22-18(23(33)30-14-21-27-9-4-10-28-21)13-31-24(32-22)35-15-17-5-2-3-8-26-17/h2-11,13H,12,14-15H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 491.94 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).