N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide

C21H29N5O3 — CID 166481300

IUPACN-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCOC1CCC(NC(=O)c2cc(C3CCOCC3)nc(-c3cncn3C)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-26-13-22-12-19(26)20-24-17(14-7-9-29-10-8-14)11-18(25-20)21(27)23-15-3-5-16(28-2)6-4-15/h11-16H,3-10H2,1-2H3,(H,23,27)
InChIKeyCGTLCFNZROHUNJ-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.46
Rot. Bonds5

About N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide

N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide (PubChem CID 166481300) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide
PubChem CID166481300
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCOC1CCC(NC(=O)c2cc(C3CCOCC3)nc(-c3cncn3C)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-26-13-22-12-19(26)20-24-17(14-7-9-29-10-8-14)11-18(25-20)21(27)23-15-3-5-16(28-2)6-4-15/h11-16H,3-10H2,1-2H3,(H,23,27)
InChIKeyCGTLCFNZROHUNJ-UHFFFAOYSA-N
XLogP2.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide (CID 166481300) is N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide is COC1CCC(NC(=O)c2cc(C3CCOCC3)nc(-c3cncn3C)n2)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide?
The InChIKey is CGTLCFNZROHUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-26-13-22-12-19(26)20-24-17(14-7-9-29-10-8-14)11-18(25-20)21(27)23-15-3-5-16(28-2)6-4-15/h11-16H,3-10H2,1-2H3,(H,23,27).
What are the key properties of N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide?
N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 166481300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).