2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one

C25H32N4O — CID 123779057

IUPAC2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)C1(C)CC(=O)N(Cc2cccc(N3CCC(c4ccccc4)C3)c2)C(N)=N1
InChIInChI=1S/C25H32N4O/c1-18(2)25(3)15-23(30)29(24(26)27-25)16-19-8-7-11-22(14-19)28-13-12-21(17-28)20-9-5-4-6-10-20/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H2,26,27)
InChIKeyVTFKJFVBQTXQQR-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.14
Rot. Bonds5

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

2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 123779057) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID123779057
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)C1(C)CC(=O)N(Cc2cccc(N3CCC(c4ccccc4)C3)c2)C(N)=N1
InChIInChI=1S/C25H32N4O/c1-18(2)25(3)15-23(30)29(24(26)27-25)16-19-8-7-11-22(14-19)28-13-12-21(17-28)20-9-5-4-6-10-20/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H2,26,27)
InChIKeyVTFKJFVBQTXQQR-UHFFFAOYSA-N
XLogP4.14
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one (CID 123779057) is 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)C1(C)CC(=O)N(Cc2cccc(N3CCC(c4ccccc4)C3)c2)C(N)=N1.
What is the InChIKey of 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is VTFKJFVBQTXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-18(2)25(3)15-23(30)29(24(26)27-25)16-19-8-7-11-22(14-19)28-13-12-21(17-28)20-9-5-4-6-10-20/h4-11,14,18,21H,12-13,15-17H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one?
2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 404.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 123779057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).