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

C18H21FN4O3S — CID 109330861

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(F)cc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-10-16(17(24)20-8-6-13-2-4-14(19)5-3-13)23-18(21-12)22-15-7-9-27(25,26)11-15/h2-5,10,15H,6-9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyLDTNWQDHUVVDJZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.50
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109330861) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109330861
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(F)cc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-10-16(17(24)20-8-6-13-2-4-14(19)5-3-13)23-18(21-12)22-15-7-9-27(25,26)11-15/h2-5,10,15H,6-9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyLDTNWQDHUVVDJZ-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

N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109323409
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260020
N-[2-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328635
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
2-(cyclopropylamino)-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109319696
N-[2-(4-fluorophenyl)ethyl]-6-methyl-2-(pentylamino)pyrimidine-4-carboxamide
CID 109330867
N-[2-(4-fluorophenyl)ethyl]-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320072
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
2-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328638

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (CID 109330861) is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCc2ccc(F)cc2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is LDTNWQDHUVVDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-12-10-16(17(24)20-8-6-13-2-4-14(19)5-3-13)23-18(21-12)22-15-7-9-27(25,26)11-15/h2-5,10,15H,6-9,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-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 2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109330861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).