6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

C16H17ClN4O3S — CID 109348511

IUPAC6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2Cl)ncn1
InChIInChI=1S/C16H17ClN4O3S/c17-13-4-2-1-3-11(13)8-18-15-7-14(19-10-20-15)16(22)21-12-5-6-25(23,24)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyFMTSTIDRMHRBHX-UHFFFAOYSA-N
MW380.86 g/mol
LogP1.66
Rot. Bonds5

About 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109348511) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109348511
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2Cl)ncn1
InChIInChI=1S/C16H17ClN4O3S/c17-13-4-2-1-3-11(13)8-18-15-7-14(19-10-20-15)16(22)21-12-5-6-25(23,24)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyFMTSTIDRMHRBHX-UHFFFAOYSA-N
XLogP1.66
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
5-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrazine-2-carboxamide
CID 109281904
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109340028
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
N-(1,1-dioxothiolan-3-yl)-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211268
6-[(2-chlorophenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109348543
6-[(2-chlorophenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109348515
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628610
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109348511) is 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2Cl)ncn1.
What is the InChIKey of 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is FMTSTIDRMHRBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c17-13-4-2-1-3-11(13)8-18-15-7-14(19-10-20-15)16(22)21-12-5-6-25(23,24)9-12/h1-4,7,10,12H,5-6,8-9H2,(H,21,22)(H,18,19,20).
What are the key properties of 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 380.86 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109348511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).