2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one

C28H28N4O2 — CID 130357200

IUPAC2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C28H28N4O2/c1-28(2)16-24(33)32(27(29)30-28)25(19-9-4-3-5-10-19)20-13-8-14-21(15-20)26(34)31-17-22-11-6-7-12-23(22)18-31/h3-15,25H,16-18H2,1-2H3,(H2,29,30)
InChIKeyIGONHZJAWSCATG-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.26
Rot. Bonds4

About 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one

2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 130357200) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one
PubChem CID130357200
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1
InChIInChI=1S/C28H28N4O2/c1-28(2)16-24(33)32(27(29)30-28)25(19-9-4-3-5-10-19)20-13-8-14-21(15-20)26(34)31-17-22-11-6-7-12-23(22)18-31/h3-15,25H,16-18H2,1-2H3,(H2,29,30)
InChIKeyIGONHZJAWSCATG-UHFFFAOYSA-N
XLogP4.26
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one (CID 130357200) is 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one is CC1(C)CC(=O)N(C(c2ccccc2)c2cccc(C(=O)N3Cc4ccccc4C3)c2)C(N)=N1.
What is the InChIKey of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is IGONHZJAWSCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-28(2)16-24(33)32(27(29)30-28)25(19-9-4-3-5-10-19)20-13-8-14-21(15-20)26(34)31-17-22-11-6-7-12-23(22)18-31/h3-15,25H,16-18H2,1-2H3,(H2,29,30).
What are the key properties of 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one?
2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 452.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 130357200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).