N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

C15H15F2N3O3 — CID 146131432

IUPACN-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(C(C)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15F2N3O3/c1-15(16,17)10-5-3-9(4-6-10)7-18-12(21)11-8-20(2)14(23)19-13(11)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,19,22,23)
InChIKeyVKFQQFRJISYVRG-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.12
Rot. Bonds4

About N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 146131432) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID146131432
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC NameN-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(C(C)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15F2N3O3/c1-15(16,17)10-5-3-9(4-6-10)7-18-12(21)11-8-20(2)14(23)19-13(11)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,19,22,23)
InChIKeyVKFQQFRJISYVRG-UHFFFAOYSA-N
XLogP1.12
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 77084061
N-butyl-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 25185739
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71548055
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 77094219
1-methyl-N-(methylcarbamoyl)-2,4-dioxopyrimidine-5-carboxamide
CID 819273
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
N-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide;ethane
CID 155571822
5-amino-N-[(4-tert-butylphenyl)methyl]naphthalene-1-carboxamide
CID 69058380
1-(2-hydroxyethyl)-2,4-dioxo-N-[2-[4-(trifluoromethyl)phenyl]propyl]pyrimidine-5-carboxamide
CID 154864175
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 146131432) is N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(C(C)(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is VKFQQFRJISYVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-15(16,17)10-5-3-9(4-6-10)7-18-12(21)11-8-20(2)14(23)19-13(11)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,19,22,23).
What are the key properties of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 323.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 146131432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).