4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one

C18H22N4O2 — CID 136881804

IUPAC4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)Nc1nc(C2CC(=O)N(Cc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-12(2)19-18-20-15(9-16(23)21-18)14-8-17(24)22(11-14)10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyFRFNDEYOTWIYPC-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.11
Rot. Bonds5

About 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one

4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136881804) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136881804
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)Nc1nc(C2CC(=O)N(Cc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H22N4O2/c1-12(2)19-18-20-15(9-16(23)21-18)14-8-17(24)22(11-14)10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyFRFNDEYOTWIYPC-UHFFFAOYSA-N
XLogP2.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one (CID 136881804) is 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one is CC(C)Nc1nc(C2CC(=O)N(Cc3ccccc3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is FRFNDEYOTWIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(2)19-18-20-15(9-16(23)21-18)14-8-17(24)22(11-14)10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one?
4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 326.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).