4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one

C17H20N4O2 — CID 136881847

IUPAC4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyYFOQCXGFMYODQQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.64
Rot. Bonds4

About 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one

4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136881847) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136881847
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyYFOQCXGFMYODQQ-UHFFFAOYSA-N
XLogP1.64
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (CID 136881847) is 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is Cc1ccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is YFOQCXGFMYODQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 312.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136881847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).