4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide

C24H34N4O3S — CID 123962643

IUPAC4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide
SMILESCC1C=C2CCCC(C1)C2NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1
InChIInChI=1S/C24H34N4O3S/c1-15-11-17-7-4-8-18(12-15)21(17)27-23(29)20-13-25-24(26-19-9-10-32(30,31)14-19)28-22(20)16-5-2-3-6-16/h11,13,15-16,18-19,21H,2-10,12,14H2,1H3,(H,27,29)(H,25,26,28)
InChIKeySHUVJCXBMTVVBU-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.60
Rot. Bonds5

About 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide

4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide (PubChem CID 123962643) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide
PubChem CID123962643
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide
SMILESCC1C=C2CCCC(C1)C2NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1
InChIInChI=1S/C24H34N4O3S/c1-15-11-17-7-4-8-18(12-15)21(17)27-23(29)20-13-25-24(26-19-9-10-32(30,31)14-19)28-22(20)16-5-2-3-6-16/h11,13,15-16,18-19,21H,2-10,12,14H2,1H3,(H,27,29)(H,25,26,28)
InChIKeySHUVJCXBMTVVBU-UHFFFAOYSA-N
XLogP3.60
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
CID 52911881
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-6-oxopiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 67087090
4-[[4-cyclopentyl-2-(oxolan-3-ylamino)pyrimidine-5-carbonyl]amino]adamantane-1-carboxylic acid
CID 75951143
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260872
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
4-cyclobutyl-2-(oxolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 67087192
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide (CID 123962643) is 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide is CC1C=C2CCCC(C1)C2NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide?
The InChIKey is SHUVJCXBMTVVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-15-11-17-7-4-8-18(12-15)21(17)27-23(29)20-13-25-24(26-19-9-10-32(30,31)14-19)28-22(20)16-5-2-3-6-16/h11,13,15-16,18-19,21H,2-10,12,14H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide?
4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-methyl-9-bicyclo[3.3.1]non-1-enyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 123962643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).