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

C16H17FN4O2 — CID 136881851

IUPAC2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CC(c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)CC1=O
InChIInChI=1S/C16H17FN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-3-2-4-12(17)5-10/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyCIKATQHVUNFKCV-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.47
Rot. Bonds4

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

2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136881851) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
PubChem CID136881851
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CC(c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)CC1=O
InChIInChI=1S/C16H17FN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-3-2-4-12(17)5-10/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyCIKATQHVUNFKCV-UHFFFAOYSA-N
XLogP1.47
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135410318
2-(benzylamino)-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
CID 135448707
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135846083
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135846096
N'-[1-[(4-fluorophenyl)methyl]-4-methyl-6-oxopyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 9657452
7-(2,4-difluorophenyl)-1-[(5-fluoro-2-methyl-6-oxopiperidin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 162370573
7-[(3,4-Difluorophenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665517
4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
CID 135434836
6-Benzyl-2-[(4-fluorophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136780211
6-Benzyl-2-[(2-fluorophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136780292
6-Benzyl-2-(cyclopropylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177382996
6-Benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177382997

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (CID 136881851) is 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is CN1CC(c2cc(=O)[nH]c(NCc3cccc(F)c3)n2)CC1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is CIKATQHVUNFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-3-2-4-12(17)5-10/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 316.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).