2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide

C17H26N4O3S — CID 109331364

IUPAC2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C17H26N4O3S/c1-12-10-15(16(22)19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-6-4-2-3-5-7-13/h10,13-14H,2-9,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyJXNIWJVTBQBHEE-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.84
Rot. Bonds4

About 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide

2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109331364) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109331364
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C17H26N4O3S/c1-12-10-15(16(22)19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-6-4-2-3-5-7-13/h10,13-14H,2-9,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyJXNIWJVTBQBHEE-UHFFFAOYSA-N
XLogP1.84
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319648
2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331363
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
2-(cyclohexylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319065
N-tert-butyl-2-(cycloheptylamino)-6-methylpyrimidine-4-carboxamide
CID 109332725
N-cyclopentyl-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319258
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide (CID 109331364) is 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is JXNIWJVTBQBHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-12-10-15(16(22)19-14-8-9-25(23,24)11-14)21-17(18-12)20-13-6-4-2-3-5-7-13/h10,13-14H,2-9,11H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide?
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.84, 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)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).