(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one

C25H28N2O — CID 59690939

IUPAC(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one
SMILESCC[C@H](C)CC(=O)c1ccc(-c2ncc(-c3ccc(C(C)C)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O/c1-5-18(4)14-24(28)21-10-12-22(13-11-21)25-26-15-23(16-27-25)20-8-6-19(7-9-20)17(2)3/h6-13,15-18H,5,14H2,1-4H3/t18-/m0/s1
InChIKeyYFVZXPVHWSDSFB-SFHVURJKSA-N
MW372.51 g/mol
LogP6.55
Rot. Bonds7

About (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one

(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one (PubChem CID 59690939) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one
PubChem CID59690939
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one
SMILESCC[C@H](C)CC(=O)c1ccc(-c2ncc(-c3ccc(C(C)C)cc3)cn2)cc1
InChIInChI=1S/C25H28N2O/c1-5-18(4)14-24(28)21-10-12-22(13-11-21)25-26-15-23(16-27-25)20-8-6-19(7-9-20)17(2)3/h6-13,15-18H,5,14H2,1-4H3/t18-/m0/s1
InChIKeyYFVZXPVHWSDSFB-SFHVURJKSA-N
XLogP6.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one with MolForge

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Related Compounds

1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
bis[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 175028930
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
N-ethyl-N-[(4-propan-2-ylphenyl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72910487
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one?
The IUPAC name of (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one (CID 59690939) is (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one.
What is the SMILES notation for (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one?
The canonical SMILES for (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one is CC[C@H](C)CC(=O)c1ccc(-c2ncc(-c3ccc(C(C)C)cc3)cn2)cc1.
What is the InChIKey of (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one?
The InChIKey is YFVZXPVHWSDSFB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N2O/c1-5-18(4)14-24(28)21-10-12-22(13-11-21)25-26-15-23(16-27-25)20-8-6-19(7-9-20)17(2)3/h6-13,15-18H,5,14H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one?
(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one has a molecular weight of 372.51 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one is sourced from PubChem (CID 59690939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).