5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide

C25H33FN4O2 — CID 123879261

IUPAC5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)NCc2cccc(F)c2)C=C(CN2C(=O)CC(C)(C(C)C)N=C2N)C(C)C1
InChIInChI=1S/C25H33FN4O2/c1-15(2)25(5)12-22(31)30(24(27)29-25)14-19-11-21(17(4)9-16(19)3)23(32)28-13-18-7-6-8-20(26)10-18/h6-8,10-11,15-16H,9,12-14H2,1-5H3,(H2,27,29)(H,28,32)
InChIKeyWKZIZVJNKNMBCM-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.69
Rot. Bonds6

About 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide

5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 123879261) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
PubChem CID123879261
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)NCc2cccc(F)c2)C=C(CN2C(=O)CC(C)(C(C)C)N=C2N)C(C)C1
InChIInChI=1S/C25H33FN4O2/c1-15(2)25(5)12-22(31)30(24(27)29-25)14-19-11-21(17(4)9-16(19)3)23(32)28-13-18-7-6-8-20(26)10-18/h6-8,10-11,15-16H,9,12-14H2,1-5H3,(H2,27,29)(H,28,32)
InChIKeyWKZIZVJNKNMBCM-UHFFFAOYSA-N
XLogP3.69
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-chlorophenyl)methyl]-5-fluorobenzamide
CID 78165259
3-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 123621307
(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
2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 78165219
2-amino-3-[[3-[4-(3,5-dichlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 123165660
2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 123779057
4-amino-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 28970018
N-[(3-fluorophenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 82795234
3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
CID 59387127
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
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
5-amino-N-[(3-fluorophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 115330388

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide (CID 123879261) is 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide is CC1=C(C(=O)NCc2cccc(F)c2)C=C(CN2C(=O)CC(C)(C(C)C)N=C2N)C(C)C1.
What is the InChIKey of 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WKZIZVJNKNMBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-15(2)25(5)12-22(31)30(24(27)29-25)14-19-11-21(17(4)9-16(19)3)23(32)28-13-18-7-6-8-20(26)10-18/h6-8,10-11,15-16H,9,12-14H2,1-5H3,(H2,27,29)(H,28,32).
What are the key properties of 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide?
5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-2,4-dimethylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123879261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).