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

C18H18F5N3O2S — CID 136982606

IUPAC2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)C1CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)13-7-5-11(6-8-13)16(10-1-2-10)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,1-4H2,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyGZRSCBBXVRNIDM-MRXNPFEDSA-N
MW435.42 g/mol
LogP5.19
Rot. Bonds6

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

2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982606) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982606
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Name2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)C1CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)13-7-5-11(6-8-13)16(10-1-2-10)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,1-4H2,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyGZRSCBBXVRNIDM-MRXNPFEDSA-N
XLogP5.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982606) is 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is O=C(N[C@@H](c1ccc(S(F)(F)(F)(F)F)cc1)C1CC1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is GZRSCBBXVRNIDM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)13-7-5-11(6-8-13)16(10-1-2-10)26-18(28)14-9-15(27)25-17(24-14)12-3-4-12/h5-10,12,16H,1-4H2,(H,26,28)(H,24,25,27)/t16-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(R)-cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).