6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide

C17H19FN4O3S — CID 109369864

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN4O3S/c1-11-20-15(17(23)19-9-12-2-4-13(18)5-3-12)8-16(21-11)22-14-6-7-26(24,25)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyYWDPYNGCUKRTLZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.45
Rot. Bonds5

About 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109369864) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109369864
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN4O3S/c1-11-20-15(17(23)19-9-12-2-4-13(18)5-3-12)8-16(21-11)22-14-6-7-26(24,25)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyYWDPYNGCUKRTLZ-UHFFFAOYSA-N
XLogP1.45
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826
5-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189604
6-(cyclopropylamino)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109360790
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097820
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
6-(tert-butylamino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369870
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
4-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210417
[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367326
N-[(4-fluorophenyl)methyl]-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364108

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 109369864) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is YWDPYNGCUKRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-11-20-15(17(23)19-9-12-2-4-13(18)5-3-12)8-16(21-11)22-14-6-7-26(24,25)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).