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

C17H20N4O3S — CID 109346920

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H20N4O3S/c1-12-4-2-3-5-13(12)9-18-17(22)15-8-16(20-11-19-15)21-14-6-7-25(23,24)10-14/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyOBGSTACJZPPDCU-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.31
Rot. Bonds5

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

6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109346920) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109346920
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H20N4O3S/c1-12-4-2-3-5-13(12)9-18-17(22)15-8-16(20-11-19-15)21-14-6-7-25(23,24)10-14/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyOBGSTACJZPPDCU-UHFFFAOYSA-N
XLogP1.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
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]pyrimidine-4-carboxamide
CID 109348391
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109349998
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765
N-[(2-methylphenyl)methyl]-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343712
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
N-[(2-chlorophenyl)methyl]-5-[(1,1-dioxothiolan-3-yl)amino]pyrazine-2-carboxamide
CID 109281808
6-(cyclohexylamino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109363787
N-[(2-chlorophenyl)methyl]-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109156849

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide (CID 109346920) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide is Cc1ccccc1CNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is OBGSTACJZPPDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-4-2-3-5-13(12)9-18-17(22)15-8-16(20-11-19-15)21-14-6-7-25(23,24)10-14/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.31, 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-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109346920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).