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

C18H21FN4O3S — CID 109371826

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCCc2ccccc2F)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-21-16(10-17(22-12)23-14-7-9-27(25,26)11-14)18(24)20-8-6-13-4-2-3-5-15(13)19/h2-5,10,14H,6-9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyNUWVBRNGUWHSAQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.50
Rot. Bonds6

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

6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109371826) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109371826
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCCc2ccccc2F)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-21-16(10-17(22-12)23-14-7-9-27(25,26)11-14)18(24)20-8-6-13-4-2-3-5-15(13)19/h2-5,10,14H,6-9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyNUWVBRNGUWHSAQ-UHFFFAOYSA-N
XLogP1.50
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371830
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
N-cyclopropyl-6-[2-(2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109361002
6-(cyclohexylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363792
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
N-[2-(2-fluorophenyl)ethyl]-2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109371828
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
6-(cyclohexylamino)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109363807
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109371826) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(NC2CCS(=O)(=O)C2)cc(C(=O)NCCc2ccccc2F)n1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is NUWVBRNGUWHSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-12-21-16(10-17(22-12)23-14-7-9-27(25,26)11-14)18(24)20-8-6-13-4-2-3-5-15(13)19/h2-5,10,14H,6-9,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 1.50, 6 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-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109371826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).