3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one

C17H24N4O — CID 56861515

IUPAC3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCc2c(nc(C)nc2N2CCCC2)C1
InChIInChI=1S/C17H24N4O/c1-12(2)10-16(22)21-9-6-14-15(11-21)18-13(3)19-17(14)20-7-4-5-8-20/h10H,4-9,11H2,1-3H3
InChIKeyNTYORNMTDQUHHP-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.24
Rot. Bonds2

About 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one

3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one (PubChem CID 56861515) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
PubChem CID56861515
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCc2c(nc(C)nc2N2CCCC2)C1
InChIInChI=1S/C17H24N4O/c1-12(2)10-16(22)21-9-6-14-15(11-21)18-13(3)19-17(14)20-7-4-5-8-20/h10H,4-9,11H2,1-3H3
InChIKeyNTYORNMTDQUHHP-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one (CID 56861515) is 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one is CC(C)=CC(=O)N1CCc2c(nc(C)nc2N2CCCC2)C1.
What is the InChIKey of 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The InChIKey is NTYORNMTDQUHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12(2)10-16(22)21-9-6-14-15(11-21)18-13(3)19-17(14)20-7-4-5-8-20/h10H,4-9,11H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one has a molecular weight of 300.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one is sourced from PubChem (CID 56861515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).