2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C16H18N4O2 — CID 156748028

IUPAC2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(C)nc32)C1
InChIInChI=1S/C16H18N4O2/c1-3-14(21)19-9-12(10-19)6-7-20-15(22)5-4-13-8-17-11(2)18-16(13)20/h3-5,8,12H,1,6-7,9-10H2,2H3
InChIKeyBWLHMESFDTWBEW-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.13
Rot. Bonds4

About 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156748028) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156748028
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(C)nc32)C1
InChIInChI=1S/C16H18N4O2/c1-3-14(21)19-9-12(10-19)6-7-20-15(22)5-4-13-8-17-11(2)18-16(13)20/h3-5,8,12H,1,6-7,9-10H2,2H3
InChIKeyBWLHMESFDTWBEW-UHFFFAOYSA-N
XLogP1.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide
CID 156748132
2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511085
N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
CID 156511127
2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511103
2-[4-[benzyl(methyl)amino]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511187
2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511116
2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511050
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748179
2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 156748037
tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate
CID 156748113
8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156748028) is 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(C)nc32)C1.
What is the InChIKey of 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BWLHMESFDTWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-14(21)19-9-12(10-19)6-7-20-15(22)5-4-13-8-17-11(2)18-16(13)20/h3-5,8,12H,1,6-7,9-10H2,2H3.
What are the key properties of 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 298.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156748028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).