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

C25H23ClN6O3 — CID 25173759

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-34-22-9-8-17(12-21(22)26)13-29-23-20(24(33)30-14-18-6-2-4-10-27-18)15-31-25(32-23)35-16-19-7-3-5-11-28-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyGGSMPCAWXVNAJK-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.05
Rot. Bonds10

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 25173759) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID25173759
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-34-22-9-8-17(12-21(22)26)13-29-23-20(24(33)30-14-18-6-2-4-10-27-18)15-31-25(32-23)35-16-19-7-3-5-11-28-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyGGSMPCAWXVNAJK-UHFFFAOYSA-N
XLogP4.05
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 25173759) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is GGSMPCAWXVNAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-34-22-9-8-17(12-21(22)26)13-29-23-20(24(33)30-14-18-6-2-4-10-27-18)15-31-25(32-23)35-16-19-7-3-5-11-28-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 490.95 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25173759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).