(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one

C25H31N3O2 — CID 158438230

IUPAC(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCc1ccc(CCC(=O)c2ccc(CN3C(=O)C[C@@](C)(C(C)C)N=C3N)cc2)cc1
InChIInChI=1S/C25H31N3O2/c1-17(2)25(4)15-23(30)28(24(26)27-25)16-20-9-12-21(13-10-20)22(29)14-11-19-7-5-18(3)6-8-19/h5-10,12-13,17H,11,14-16H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyKSBSLMNSTDKMBE-VWLOTQADSA-N
MW405.54 g/mol
LogP4.27
Rot. Bonds7

About (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one

(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 158438230) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID158438230
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCc1ccc(CCC(=O)c2ccc(CN3C(=O)C[C@@](C)(C(C)C)N=C3N)cc2)cc1
InChIInChI=1S/C25H31N3O2/c1-17(2)25(4)15-23(30)28(24(26)27-25)16-20-9-12-21(13-10-20)22(29)14-11-19-7-5-18(3)6-8-19/h5-10,12-13,17H,11,14-16H2,1-4H3,(H2,26,27)/t25-/m0/s1
InChIKeyKSBSLMNSTDKMBE-VWLOTQADSA-N
XLogP4.27
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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-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
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
CID 58425116
1-[[4-(2-aminoethyl)phenyl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65297333
1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one
CID 118975095
(6S)-2-amino-6-methyl-3-[(1R)-1-(3-methylphenyl)ethyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 145355342
3-[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]-N-methyl-N-(2-phenylethyl)propanamide
CID 58425093
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
4-[(4-methylphenyl)methyl]-1-oxo-1,4-thiazinane-3,5-dione
CID 1478954

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one (CID 158438230) is (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one is Cc1ccc(CCC(=O)c2ccc(CN3C(=O)C[C@@](C)(C(C)C)N=C3N)cc2)cc1.
What is the InChIKey of (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is KSBSLMNSTDKMBE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(2)25(4)15-23(30)28(24(26)27-25)16-20-9-12-21(13-10-20)22(29)14-11-19-7-5-18(3)6-8-19/h5-10,12-13,17H,11,14-16H2,1-4H3,(H2,26,27)/t25-/m0/s1.
What are the key properties of (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 405.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 158438230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).