1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate

C17H21N3O2 — CID 19883239

IUPAC1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
SMILESCC(=O)N1CCc2nc(C)nc(-c3ccc(C)cc3)c2C1.O
InChIInChI=1S/C17H19N3O.H2O/c1-11-4-6-14(7-5-11)17-15-10-20(13(3)21)9-8-16(15)18-12(2)19-17;/h4-7H,8-10H2,1-3H3;1H2
InChIKeyLMLQFWQAEVJMNA-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.84
Rot. Bonds1

About 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate

1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate (PubChem CID 19883239) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate.

Molecular Properties

Compound Name1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
PubChem CID19883239
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
SMILESCC(=O)N1CCc2nc(C)nc(-c3ccc(C)cc3)c2C1.O
InChIInChI=1S/C17H19N3O.H2O/c1-11-4-6-14(7-5-11)17-15-10-20(13(3)21)9-8-16(15)18-12(2)19-17;/h4-7H,8-10H2,1-3H3;1H2
InChIKeyLMLQFWQAEVJMNA-UHFFFAOYSA-N
XLogP1.84
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate?
The IUPAC name of 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate (CID 19883239) is 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate.
What is the SMILES notation for 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate?
The canonical SMILES for 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate is CC(=O)N1CCc2nc(C)nc(-c3ccc(C)cc3)c2C1.O.
What is the InChIKey of 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate?
The InChIKey is LMLQFWQAEVJMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.H2O/c1-11-4-6-14(7-5-11)17-15-10-20(13(3)21)9-8-16(15)18-12(2)19-17;/h4-7H,8-10H2,1-3H3;1H2.
What are the key properties of 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate?
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate has a molecular weight of 299.37 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate is sourced from PubChem (CID 19883239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).