6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

C16H18N4O3S — CID 109346488

IUPAC6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C16H18N4O3S/c21-16(20-13-6-7-24(22,23)10-13)14-8-15(19-11-18-14)17-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,21)(H,17,18,19)
InChIKeyNXDOQBLJXRANSO-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.01
Rot. Bonds5

About 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109346488) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109346488
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C16H18N4O3S/c21-16(20-13-6-7-24(22,23)10-13)14-8-15(19-11-18-14)17-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,21)(H,17,18,19)
InChIKeyNXDOQBLJXRANSO-UHFFFAOYSA-N
XLogP1.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109348511
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
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
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
N-cyclohexyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109341985
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109349998
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628610
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109346488) is 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc(NCc2ccccc2)ncn1.
What is the InChIKey of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is NXDOQBLJXRANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(20-13-6-7-24(22,23)10-13)14-8-15(19-11-18-14)17-9-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,21)(H,17,18,19).
What are the key properties of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109346488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).