2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide

C18H22N4O3S — CID 109256365

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N(C)C2CCS(=O)(=O)C2)nc1)c1ccccc1
InChIInChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)21-17(23)15-10-19-18(20-11-15)22(2)16-8-9-26(24,25)12-16/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyMNRLFUCPRLGKOD-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.59
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 109256365) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
PubChem CID109256365
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N(C)C2CCS(=O)(=O)C2)nc1)c1ccccc1
InChIInChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)21-17(23)15-10-19-18(20-11-15)22(2)16-8-9-26(24,25)12-16/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyMNRLFUCPRLGKOD-UHFFFAOYSA-N
XLogP1.59
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579
2-[benzyl(ethyl)amino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256352
N-(1,1-dioxothiolan-3-yl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156112
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-propan-2-ylpyrazine-2-carboxamide
CID 109271203
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-phenylpyrazine-2-carboxamide
CID 109285400
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
2-(azepan-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256389

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide (CID 109256365) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(N(C)C2CCS(=O)(=O)C2)nc1)c1ccccc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide?
The InChIKey is MNRLFUCPRLGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)21-17(23)15-10-19-18(20-11-15)22(2)16-8-9-26(24,25)12-16/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109256365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).