2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C21H29N3O3 — CID 97137685

IUPAC2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1CCCOC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H29N3O3/c25-18(22-10-13-2-1-3-27-12-13)17-11-23-20(24-19(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-10,12H2,(H,22,25)(H,23,24,26)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyHNVYYCCYDMNHPH-BUBBNXEVSA-N
MW371.48 g/mol
LogP2.39
Rot. Bonds4

About 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97137685) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97137685
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1CCCOC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H29N3O3/c25-18(22-10-13-2-1-3-27-12-13)17-11-23-20(24-19(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-10,12H2,(H,22,25)(H,23,24,26)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyHNVYYCCYDMNHPH-BUBBNXEVSA-N
XLogP2.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-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-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97137685) is 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(NC[C@H]1CCCOC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is HNVYYCCYDMNHPH-BUBBNXEVSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-18(22-10-13-2-1-3-27-12-13)17-11-23-20(24-19(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-10,12H2,(H,22,25)(H,23,24,26)/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).