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

C26H25ClN6O3 — CID 118720061

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N(C)Cc2ccccn2)cc1Cl
InChIInChI=1S/C26H25ClN6O3/c1-33(16-19-7-3-5-11-28-19)25(34)21-15-31-26(36-17-20-8-4-6-12-29-20)32-24(21)30-14-18-9-10-23(35-2)22(27)13-18/h3-13,15H,14,16-17H2,1-2H3,(H,30,31,32)
InChIKeyJGZLWQYSKHZNIE-UHFFFAOYSA-N
MW504.98 g/mol
LogP4.39
Rot. Bonds10

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118720061) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118720061
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N(C)Cc2ccccn2)cc1Cl
InChIInChI=1S/C26H25ClN6O3/c1-33(16-19-7-3-5-11-28-19)25(34)21-15-31-26(36-17-20-8-4-6-12-29-20)32-24(21)30-14-18-9-10-23(35-2)22(27)13-18/h3-13,15H,14,16-17H2,1-2H3,(H,30,31,32)
InChIKeyJGZLWQYSKHZNIE-UHFFFAOYSA-N
XLogP4.39
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118720061) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N(C)Cc2ccccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is JGZLWQYSKHZNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-33(16-19-7-3-5-11-28-19)25(34)21-15-31-26(36-17-20-8-4-6-12-29-20)32-24(21)30-14-18-9-10-23(35-2)22(27)13-18/h3-13,15H,14,16-17H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-methyl-2-(pyridin-2-ylmethoxy)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).