(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

C24H27FN4O2 — CID 130357359

IUPAC(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C24H27FN4O2/c1-15(2)24(3)11-21(30)29(23(26)27-24)12-16-8-19(10-20(25)9-16)22(31)28-13-17-6-4-5-7-18(17)14-28/h4-10,15H,11-14H2,1-3H3,(H2,26,27)/t24-/m0/s1
InChIKeyUXRODUAPAHQVQM-DEOSSOPVSA-N
MW422.50 g/mol
LogP3.44
Rot. Bonds4

About (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 130357359) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID130357359
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C24H27FN4O2/c1-15(2)24(3)11-21(30)29(23(26)27-24)12-16-8-19(10-20(25)9-16)22(31)28-13-17-6-4-5-7-18(17)14-28/h4-10,15H,11-14H2,1-3H3,(H2,26,27)/t24-/m0/s1
InChIKeyUXRODUAPAHQVQM-DEOSSOPVSA-N
XLogP3.44
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one with MolForge

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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
(6S)-2-amino-6-methyl-3-[[4-[3-(4-methylphenyl)propanoyl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 158438230
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-[(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
[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-fluorobenzoyl]piperidin-4-yl]carbamic acid
CID 146421485
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
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
2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 123779057
3-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 166705915
3-[2-amino-1-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4-(4-fluorophenyl)-5-oxoimidazol-4-yl]benzonitrile
CID 135155903
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
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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of (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) is (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is UXRODUAPAHQVQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-15(2)24(3)11-21(30)29(23(26)27-24)12-16-8-19(10-20(25)9-16)22(31)28-13-17-6-4-5-7-18(17)14-28/h4-10,15H,11-14H2,1-3H3,(H2,26,27)/t24-/m0/s1.
What are the key properties of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 422.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)-5-fluorophenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 130357359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).