4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one

C18H24N4O2 — CID 138038007

IUPAC4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(C)CC2(O)CCN(Cc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O2/c1-14-19-16(10-17(23)20-14)21(2)12-18(24)8-9-22(13-18)11-15-6-4-3-5-7-15/h3-7,10,24H,8-9,11-13H2,1-2H3,(H,19,20,23)
InChIKeyIQAZDXRHWAYHEX-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.15
Rot. Bonds5

About 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one

4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 138038007) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID138038007
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(C)CC2(O)CCN(Cc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O2/c1-14-19-16(10-17(23)20-14)21(2)12-18(24)8-9-22(13-18)11-15-6-4-3-5-7-15/h3-7,10,24H,8-9,11-13H2,1-2H3,(H,19,20,23)
InChIKeyIQAZDXRHWAYHEX-UHFFFAOYSA-N
XLogP1.15
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one (CID 138038007) is 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(N(C)CC2(O)CCN(Cc3ccccc3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IQAZDXRHWAYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-19-16(10-17(23)20-14)21(2)12-18(24)8-9-22(13-18)11-15-6-4-3-5-7-15/h3-7,10,24H,8-9,11-13H2,1-2H3,(H,19,20,23).
What are the key properties of 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 328.42 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138038007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).