2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C21H25N3O2S — CID 70728291

IUPAC2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H25N3O2S/c1-24(12-16-3-2-4-27-16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h2-4,11,13-15H,5-10,12H2,1H3,(H,22,23,25)
InChIKeyJVCJJYPLPJSNRX-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.57
Rot. Bonds4

About 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 70728291) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID70728291
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCN(Cc1cccs1)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H25N3O2S/c1-24(12-16-3-2-4-27-16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h2-4,11,13-15H,5-10,12H2,1H3,(H,22,23,25)
InChIKeyJVCJJYPLPJSNRX-UHFFFAOYSA-N
XLogP3.57
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-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 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 70728291) is 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is CN(Cc1cccs1)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is JVCJJYPLPJSNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-24(12-16-3-2-4-27-16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h2-4,11,13-15H,5-10,12H2,1H3,(H,22,23,25).
What are the key properties of 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70728291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).