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

C17H20N4O3 — CID 136881852

IUPAC2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)c1
InChIInChI=1S/C17H20N4O3/c1-21-10-12(7-16(21)23)14-8-15(22)20-17(19-14)18-9-11-4-3-5-13(6-11)24-2/h3-6,8,12H,7,9-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyKMLUVPOEHAVLAP-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.34
Rot. Bonds5

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

2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136881852) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
PubChem CID136881852
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCOc1cccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)c1
InChIInChI=1S/C17H20N4O3/c1-21-10-12(7-16(21)23)14-8-15(22)20-17(19-14)18-9-11-4-3-5-13(6-11)24-2/h3-6,8,12H,7,9-10H2,1-2H3,(H2,18,19,20,22)
InChIKeyKMLUVPOEHAVLAP-UHFFFAOYSA-N
XLogP1.34
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (CID 136881852) is 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is COc1cccc(CNc2nc(C3CC(=O)N(C)C3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is KMLUVPOEHAVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-21-10-12(7-16(21)23)14-8-15(22)20-17(19-14)18-9-11-4-3-5-13(6-11)24-2/h3-6,8,12H,7,9-10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 328.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).