N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C16H13F4N3O2S — CID 136982698

IUPACN-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC2(c3ccc(SC(F)(F)F)c(F)c3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N3O2S/c1-8-21-11(7-13(24)22-8)14(25)23-15(4-5-15)9-2-3-12(10(17)6-9)26-16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyGHPDWRYQOSTAAB-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.25
Rot. Bonds4

About N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982698) has the molecular formula C16H13F4N3O2S and a molecular weight of 387.36 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982698
Molecular FormulaC16H13F4N3O2S
Molecular Weight387.36 g/mol
Exact Mass387.07
IUPAC NameN-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC2(c3ccc(SC(F)(F)F)c(F)c3)CC2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N3O2S/c1-8-21-11(7-13(24)22-8)14(25)23-15(4-5-15)9-2-3-12(10(17)6-9)26-16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyGHPDWRYQOSTAAB-UHFFFAOYSA-N
XLogP3.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982698) is N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)NC2(c3ccc(SC(F)(F)F)c(F)c3)CC2)cc(=O)[nH]1.
What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is GHPDWRYQOSTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2S/c1-8-21-11(7-13(24)22-8)14(25)23-15(4-5-15)9-2-3-12(10(17)6-9)26-16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 387.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).