N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C15H13F2N3O4 — CID 136983178

IUPACN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2ccc3c(c2)OC(F)(F)O3)cc(=O)[nH]1
InChIInChI=1S/C15H13F2N3O4/c1-7(18-14(22)10-6-13(21)20-8(2)19-10)9-3-4-11-12(5-9)24-15(16,17)23-11/h3-7H,1-2H3,(H,18,22)(H,19,20,21)/t7-/m1/s1
InChIKeyCYBNOLAUBYWMGF-SSDOTTSWSA-N
MW337.28 g/mol
LogP1.89
Rot. Bonds3

About N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136983178) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136983178
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC NameN-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2ccc3c(c2)OC(F)(F)O3)cc(=O)[nH]1
InChIInChI=1S/C15H13F2N3O4/c1-7(18-14(22)10-6-13(21)20-8(2)19-10)9-3-4-11-12(5-9)24-15(16,17)23-11/h3-7H,1-2H3,(H,18,22)(H,19,20,21)/t7-/m1/s1
InChIKeyCYBNOLAUBYWMGF-SSDOTTSWSA-N
XLogP1.89
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 137126234
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982541
N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 144874330
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982952
(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899665
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982662
2-cyclopropyl-6-oxo-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]-1H-pyrimidine-4-carboxamide
CID 136982709
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 99958370
2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162876

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 136983178) is N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)N[C@H](C)c2ccc3c(c2)OC(F)(F)O3)cc(=O)[nH]1.
What is the InChIKey of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CYBNOLAUBYWMGF-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-7(18-14(22)10-6-13(21)20-8(2)19-10)9-3-4-11-12(5-9)24-15(16,17)23-11/h3-7H,1-2H3,(H,18,22)(H,19,20,21)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 337.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).