N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide

C21H20FN3O2S — CID 136858700

IUPACN-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(Cc2cc(=O)[nH]c(C3CC3)n2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O2S/c1-12-2-9-18(28-12)21(27)24-17(13-5-7-15(22)8-6-13)10-16-11-19(26)25-20(23-16)14-3-4-14/h2,5-9,11,14,17H,3-4,10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyOGIWPYMEUAGPFD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide

N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide (PubChem CID 136858700) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
PubChem CID136858700
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NC(Cc2cc(=O)[nH]c(C3CC3)n2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H20FN3O2S/c1-12-2-9-18(28-12)21(27)24-17(13-5-7-15(22)8-6-13)10-16-11-19(26)25-20(23-16)14-3-4-14/h2,5-9,11,14,17H,3-4,10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyOGIWPYMEUAGPFD-UHFFFAOYSA-N
XLogP3.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]benzamide
CID 136858703
N-[2-(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 136858723
N-[(1R)-2-(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-3-methoxybenzamide
CID 136850324
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]pyridine-2-carboxamide
CID 136816281
4-ethyl-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 136907963
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]isoquinoline-1-carboxamide
CID 136816284
5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 136763798
N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 136816288
N-[(1S)-2-(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-2-piperidin-1-ylacetamide
CID 136682030
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-2-methoxybenzamide
CID 136891459
3-ethyl-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 136734955

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide (CID 136858700) is N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NC(Cc2cc(=O)[nH]c(C3CC3)n2)c2ccc(F)cc2)s1.
What is the InChIKey of N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is OGIWPYMEUAGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-12-2-9-18(28-12)21(27)24-17(13-5-7-15(22)8-6-13)10-16-11-19(26)25-20(23-16)14-3-4-14/h2,5-9,11,14,17H,3-4,10H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide?
N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-(4-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 136858700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).