3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide

C25H29F3N4O2 — CID 78165022

IUPAC3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
SMILESCC(C)CC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cc(F)cc(F)c3)c2)C(N)=N1
InChIInChI=1S/C25H29F3N4O2/c1-14(2)11-25(4)12-22(33)32(24(29)31-25)13-16-5-18(9-19(26)6-16)23(34)30-15(3)17-7-20(27)10-21(28)8-17/h5-10,14-15H,11-13H2,1-4H3,(H2,29,31)(H,30,34)
InChIKeyRRGHXBSFLATQTL-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.45
Rot. Bonds7

About 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide

3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide (PubChem CID 78165022) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
PubChem CID78165022
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
SMILESCC(C)CC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cc(F)cc(F)c3)c2)C(N)=N1
InChIInChI=1S/C25H29F3N4O2/c1-14(2)11-25(4)12-22(33)32(24(29)31-25)13-16-5-18(9-19(26)6-16)23(34)30-15(3)17-7-20(27)10-21(28)8-17/h5-10,14-15H,11-13H2,1-4H3,(H2,29,31)(H,30,34)
InChIKeyRRGHXBSFLATQTL-UHFFFAOYSA-N
XLogP4.45
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-butan-2-yl-4-methyl-6-oxo-4-propyl-5H-pyrimidin-1-yl)methyl]-N-[1-(3-chlorophenyl)ethyl]-5-fluorobenzamide
CID 123815466
3-[1-(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)ethyl]-5-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 78165039
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
CID 130357355
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 130357359
3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide
CID 123649482
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 166705783
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-3-methoxy-1-(4-methylphenyl)propyl]-5-methylbenzamide
CID 154599894
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide
CID 166705576
N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732
1-benzyl-N-[1-(4-fluorophenyl)ethyl]-2-oxo-3H-indole-5-carboxamide
CID 71840648
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide?
The IUPAC name of 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide (CID 78165022) is 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide?
The canonical SMILES for 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide is CC(C)CC1(C)CC(=O)N(Cc2cc(F)cc(C(=O)NC(C)c3cc(F)cc(F)c3)c2)C(N)=N1.
What is the InChIKey of 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide?
The InChIKey is RRGHXBSFLATQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-14(2)11-25(4)12-22(33)32(24(29)31-25)13-16-5-18(9-19(26)6-16)23(34)30-15(3)17-7-20(27)10-21(28)8-17/h5-10,14-15H,11-13H2,1-4H3,(H2,29,31)(H,30,34).
What are the key properties of 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide?
3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide has a molecular weight of 474.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 78165022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).