2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H20F5N3O2S — CID 136982570

IUPAC2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H20F5N3O2S/c1-10(2)16(11-5-7-13(8-6-11)29(19,20,21,22)23)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyCRUBONRHUPKFRG-MRXNPFEDSA-N
MW437.43 g/mol
LogP5.43
Rot. Bonds6

About 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982570) has the molecular formula C18H20F5N3O2S and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982570
Molecular FormulaC18H20F5N3O2S
Molecular Weight437.43 g/mol
Exact Mass437.12
IUPAC Name2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H20F5N3O2S/c1-10(2)16(11-5-7-13(8-6-11)29(19,20,21,22)23)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyCRUBONRHUPKFRG-MRXNPFEDSA-N
XLogP5.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982570) is 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CRUBONRHUPKFRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20F5N3O2S/c1-10(2)16(11-5-7-13(8-6-11)29(19,20,21,22)23)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).