2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

C16H24N4O3S — CID 109309208

IUPAC2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C16H24N4O3S/c21-15(18-13-8-10-24(22,23)11-13)14-7-9-17-16(20-14)19-12-5-3-1-2-4-6-12/h7,9,12-13H,1-6,8,10-11H2,(H,18,21)(H,17,19,20)
InChIKeyYUORSCOFYAVZRY-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.53
Rot. Bonds4

About 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109309208) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109309208
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C16H24N4O3S/c21-15(18-13-8-10-24(22,23)11-13)14-7-9-17-16(20-14)19-12-5-3-1-2-4-6-12/h7,9,12-13H,1-6,8,10-11H2,(H,18,21)(H,17,19,20)
InChIKeyYUORSCOFYAVZRY-UHFFFAOYSA-N
XLogP1.53
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
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
2-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109303004
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
N-tert-butyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298654
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109309208) is 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccnc(NC2CCCCCC2)n1.
What is the InChIKey of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is YUORSCOFYAVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c21-15(18-13-8-10-24(22,23)11-13)14-7-9-17-16(20-14)19-12-5-3-1-2-4-6-12/h7,9,12-13H,1-6,8,10-11H2,(H,18,21)(H,17,19,20).
What are the key properties of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).