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

C17H19F5N4O2S — CID 137302091

IUPACN-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C17H19F5N4O2S/c1-26(2)17-23-13(9-14(27)24-17)16(28)25-15(10-3-4-10)11-5-7-12(8-6-11)29(18,19,20,21)22/h5-10,15H,3-4H2,1-2H3,(H,25,28)(H,23,24,27)
InChIKeyRUOCABVKLOSZES-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.37
Rot. Bonds6

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

N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137302091) has the molecular formula C17H19F5N4O2S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137302091
Molecular FormulaC17H19F5N4O2S
Molecular Weight438.42 g/mol
Exact Mass438.11
IUPAC NameN-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)c1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C17H19F5N4O2S/c1-26(2)17-23-13(9-14(27)24-17)16(28)25-15(10-3-4-10)11-5-7-12(8-6-11)29(18,19,20,21)22/h5-10,15H,3-4H2,1-2H3,(H,25,28)(H,23,24,27)
InChIKeyRUOCABVKLOSZES-UHFFFAOYSA-N
XLogP4.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137302091) is N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)c1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C2CC2)cc(=O)[nH]1.
What is the InChIKey of N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RUOCABVKLOSZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4O2S/c1-26(2)17-23-13(9-14(27)24-17)16(28)25-15(10-3-4-10)11-5-7-12(8-6-11)29(18,19,20,21)22/h5-10,15H,3-4H2,1-2H3,(H,25,28)(H,23,24,27).
What are the key properties of N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137302091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).