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

C24H22F3N3O3S — CID 137126254

IUPACN-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NC(c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-33-17-8-2-14(3-9-17)12-20-28-19(13-21(31)29-20)23(32)30-22(15-4-5-15)16-6-10-18(11-7-16)34-24(25,26)27/h2-3,6-11,13,15,22H,4-5,12H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyRGIBCNYMAKCUAT-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.86
Rot. Bonds8

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

N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137126254) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137126254
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC NameN-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NC(c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-33-17-8-2-14(3-9-17)12-20-28-19(13-21(31)29-20)23(32)30-22(15-4-5-15)16-6-10-18(11-7-16)34-24(25,26)27/h2-3,6-11,13,15,22H,4-5,12H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyRGIBCNYMAKCUAT-UHFFFAOYSA-N
XLogP4.86
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126158
2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874281
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 136983071
N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126182
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982938
2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
CID 136705602
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705475

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137126254) is N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(Cc2nc(C(=O)NC(c3ccc(SC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RGIBCNYMAKCUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-33-17-8-2-14(3-9-17)12-20-28-19(13-21(31)29-20)23(32)30-22(15-4-5-15)16-6-10-18(11-7-16)34-24(25,26)27/h2-3,6-11,13,15,22H,4-5,12H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).