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

C16H17FN4O3S — CID 109348391

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H17FN4O3S/c17-12-3-1-11(2-4-12)8-18-16(22)14-7-15(20-10-19-14)21-13-5-6-25(23,24)9-13/h1-4,7,10,13H,5-6,8-9H2,(H,18,22)(H,19,20,21)
InChIKeySJJLVVLIODJMBJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.14
Rot. Bonds5

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

6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109348391) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109348391
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H17FN4O3S/c17-12-3-1-11(2-4-12)8-18-16(22)14-7-15(20-10-19-14)21-13-5-6-25(23,24)9-13/h1-4,7,10,13H,5-6,8-9H2,(H,18,22)(H,19,20,21)
InChIKeySJJLVVLIODJMBJ-UHFFFAOYSA-N
XLogP1.14
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.14
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]-2-methylpyrimidine-4-carboxamide
CID 109369864
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109349998
5-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189604
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
6-(cyclopropylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109339048
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097820
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
4-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210417
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121378
6-(cyclohexylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109341832
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide (CID 109348391) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is SJJLVVLIODJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c17-12-3-1-11(2-4-12)8-18-16(22)14-7-15(20-10-19-14)21-13-5-6-25(23,24)9-13/h1-4,7,10,13H,5-6,8-9H2,(H,18,22)(H,19,20,21).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 1.14, 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]pyrimidine-4-carboxamide is sourced from PubChem (CID 109348391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).