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

C15H18N4O2 — CID 19883212

IUPAC1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate
SMILESCC(=O)N1CCc2nc(N)nc(-c3ccccc3)c2C1.O
InChIInChI=1S/C15H16N4O.H2O/c1-10(20)19-8-7-13-12(9-19)14(18-15(16)17-13)11-5-3-2-4-6-11;/h2-6H,7-9H2,1H3,(H2,16,17,18);1H2
InChIKeyYETIOKDZKHNIQJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.81
Rot. Bonds1

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

1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate (PubChem CID 19883212) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate.

Molecular Properties

Compound Name1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate
PubChem CID19883212
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate
SMILESCC(=O)N1CCc2nc(N)nc(-c3ccccc3)c2C1.O
InChIInChI=1S/C15H16N4O.H2O/c1-10(20)19-8-7-13-12(9-19)14(18-15(16)17-13)11-5-3-2-4-6-11;/h2-6H,7-9H2,1H3,(H2,16,17,18);1H2
InChIKeyYETIOKDZKHNIQJ-UHFFFAOYSA-N
XLogP0.81
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate?
The IUPAC name of 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate (CID 19883212) is 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate.
What is the SMILES notation for 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate?
The canonical SMILES for 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate is CC(=O)N1CCc2nc(N)nc(-c3ccccc3)c2C1.O.
What is the InChIKey of 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate?
The InChIKey is YETIOKDZKHNIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.H2O/c1-10(20)19-8-7-13-12(9-19)14(18-15(16)17-13)11-5-3-2-4-6-11;/h2-6H,7-9H2,1H3,(H2,16,17,18);1H2.
What are the key properties of 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate?
1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate has a molecular weight of 286.33 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate is sourced from PubChem (CID 19883212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).