5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C18H18N4O2 — CID 50924738

IUPAC5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(CO)cc3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C18H18N4O2/c1-22-10-19-15-8-14(12-4-2-11(9-23)3-5-12)21-17(16(15)18(22)24)20-13-6-7-13/h2-5,8,10,13,23H,6-7,9H2,1H3,(H,20,21)
InChIKeySAAFUXWRAXUSLP-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.06
Rot. Bonds4

About 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924738) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50924738
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(CO)cc3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C18H18N4O2/c1-22-10-19-15-8-14(12-4-2-11(9-23)3-5-12)21-17(16(15)18(22)24)20-13-6-7-13/h2-5,8,10,13,23H,6-7,9H2,1H3,(H,20,21)
InChIKeySAAFUXWRAXUSLP-UHFFFAOYSA-N
XLogP2.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50924738) is 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(CO)cc3)nc(NC3CC3)c2c1=O.
What is the InChIKey of 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SAAFUXWRAXUSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-22-10-19-15-8-14(12-4-2-11(9-23)3-5-12)21-17(16(15)18(22)24)20-13-6-7-13/h2-5,8,10,13,23H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 322.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).