1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione

C18H20N4O3 — CID 97449878

IUPAC1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione
SMILESCn1cc(/C=C\C(=O)N2CCC[C@@H]2c2ccncc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20N4O3/c1-20-12-14(17(24)21(2)18(20)25)5-6-16(23)22-11-3-4-15(22)13-7-9-19-10-8-13/h5-10,12,15H,3-4,11H2,1-2H3/b6-5-/t15-/m1/s1
InChIKeyVKJOAGQCKUMYSC-IYKSTZQJSA-N
MW340.38 g/mol
LogP0.86
Rot. Bonds3

About 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione (PubChem CID 97449878) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione
PubChem CID97449878
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione
SMILESCn1cc(/C=C\C(=O)N2CCC[C@@H]2c2ccncc2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20N4O3/c1-20-12-14(17(24)21(2)18(20)25)5-6-16(23)22-11-3-4-15(22)13-7-9-19-10-8-13/h5-10,12,15H,3-4,11H2,1-2H3/b6-5-/t15-/m1/s1
InChIKeyVKJOAGQCKUMYSC-IYKSTZQJSA-N
XLogP0.86
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 165384
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CID 917055
5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2910078
1,3-dimethyl-5-(pyridin-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3679605
(5E)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1916319
2-[5-Aminopentyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595656
2-[4-Aminobutyl(2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595683
2-[(2R)-2,4-dimethylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 25004925
N-Cyclohexyl-N-methyl-isonicotinamide
CID 719302
N-(benzylcarbamoyl)pyridine-4-carboxamide
CID 871557
(5Z)-1-benzyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 919550
1-Prop-2-enyl-5-[1-(3-pyridinylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1397692

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione (CID 97449878) is 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione is Cn1cc(/C=C\C(=O)N2CCC[C@@H]2c2ccncc2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The InChIKey is VKJOAGQCKUMYSC-IYKSTZQJSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-12-14(17(24)21(2)18(20)25)5-6-16(23)22-11-3-4-15(22)13-7-9-19-10-8-13/h5-10,12,15H,3-4,11H2,1-2H3/b6-5-/t15-/m1/s1.
What are the key properties of 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione has a molecular weight of 340.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 97449878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).