2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C25H27F3N6O4 — CID 19787867

IUPAC2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2cccnc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N6O4/c1-15(2)20(21(36)25(26,27)28)33-19(35)14-34-22(17-8-4-3-5-9-17)30-13-18(23(34)37)32-24(38)31-12-16-7-6-10-29-11-16/h3-11,13,15,20-21,36H,12,14H2,1-2H3,(H,33,35)(H2,31,32,38)
InChIKeyQGCWPYXOYMZABL-UHFFFAOYSA-N
MW532.52 g/mol
LogP2.69
Rot. Bonds9

About 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 19787867) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
PubChem CID19787867
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2cccnc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N6O4/c1-15(2)20(21(36)25(26,27)28)33-19(35)14-34-22(17-8-4-3-5-9-17)30-13-18(23(34)37)32-24(38)31-12-16-7-6-10-29-11-16/h3-11,13,15,20-21,36H,12,14H2,1-2H3,(H,33,35)(H2,31,32,38)
InChIKeyQGCWPYXOYMZABL-UHFFFAOYSA-N
XLogP2.69
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate
CID 10459716
N-[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
CID 173364256
methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 10456684
[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
CID 22405538
2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10746338
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[2-oxo-6-phenyl-3-(pyridin-2-ylmethylcarbamoylamino)-1-pyridinyl]acetamide
CID 10032140
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10746120
benzyl N-[1-[2-[[4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 134877454
2-[2-(pyridin-3-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534222
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The IUPAC name of 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 19787867) is 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.
What is the SMILES notation for 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The canonical SMILES for 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2cccnc2)c1=O)C(O)C(F)(F)F.
What is the InChIKey of 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The InChIKey is QGCWPYXOYMZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-15(2)20(21(36)25(26,27)28)33-19(35)14-34-22(17-8-4-3-5-9-17)30-13-18(23(34)37)32-24(38)31-12-16-7-6-10-29-11-16/h3-11,13,15,20-21,36H,12,14H2,1-2H3,(H,33,35)(H2,31,32,38).
What are the key properties of 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 532.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-2-phenyl-5-(pyridin-3-ylmethylcarbamoylamino)pyrimidin-1-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 19787867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).