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

C24H28N4O2 — CID 130357194

IUPAC(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C24H28N4O2/c1-16(2)24(3)12-21(29)28(23(25)26-24)13-17-7-6-10-18(11-17)22(30)27-14-19-8-4-5-9-20(19)15-27/h4-11,16H,12-15H2,1-3H3,(H2,25,26)/t24-/m0/s1
InChIKeyDPHJQMOVYJAIID-DEOSSOPVSA-N
MW404.51 g/mol
LogP3.30
Rot. Bonds4

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

(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 130357194) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]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)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID130357194
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C24H28N4O2/c1-16(2)24(3)12-21(29)28(23(25)26-24)13-17-7-6-10-18(11-17)22(30)27-14-19-8-4-5-9-20(19)15-27/h4-11,16H,12-15H2,1-3H3,(H2,25,26)/t24-/m0/s1
InChIKeyDPHJQMOVYJAIID-DEOSSOPVSA-N
XLogP3.30
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]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)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (CID 130357194) is (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]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)phenyl]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)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is DPHJQMOVYJAIID-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(2)24(3)12-21(29)28(23(25)26-24)13-17-7-6-10-18(11-17)22(30)27-14-19-8-4-5-9-20(19)15-27/h4-11,16H,12-15H2,1-3H3,(H2,25,26)/t24-/m0/s1.
What are the key properties of (6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 404.51 g/mol, XLogP of 3.30, 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)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 130357194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).