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

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Related Compounds

N-(2-methyl-1-thiophen-2-ylpropyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45866266
4-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45866218
7-methyl-4-oxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45871585
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 46472587
2-Tert-butyl-5-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyrimidin-4-ol
CID 70711465
4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide
CID 70726574
4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(2-thienyl)pyrimidine-5-carboxamide
CID 70741710
5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol
CID 70753560
6-oxo-N-(3-phenylprop-2-enyl)-N-propyl-2-thiophen-2-yl-1H-pyrimidine-5-carboxamide
CID 91940355
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534827
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534828
7-methyl-4-oxo-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 93534903

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).