2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

C21H19FN4O3S — CID 18572134

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVWCZZSCPYBUBRZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.58
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 18572134) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID18572134
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyVWCZZSCPYBUBRZ-UHFFFAOYSA-N
XLogP2.58
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5H-Thiazolo(3,2-a)pyrimidine-6-carboxamide, 2,3-dihydro-5-oxo-N-(3-(trifluoromethyl)phenyl)-
CID 4123591
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
N-cyclopropyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2364960
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135447480
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
3-[2-{[2-(diethylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(4-fluorobenzyl)propanamide
CID 3245425
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
N-(4-ethylphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4462576
N-(4-ethylphenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4673121
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylthio)-N-phenylacetamide (4a)
CID 122198604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 18572134) is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is VWCZZSCPYBUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-26-20(29)17(19(28)25-16-5-3-2-4-6-16)12-24-21(26)30-13-18(27)23-11-14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).