3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

C18H19N3O3 — CID 75518916

IUPAC3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(OCC(O)Cn2cnc3cnccc3c2=O)c1
InChIInChI=1S/C18H19N3O3/c1-12-5-13(2)7-15(6-12)24-10-14(22)9-21-11-20-17-8-19-4-3-16(17)18(21)23/h3-8,11,14,22H,9-10H2,1-2H3
InChIKeyDHANEYGCWCHRMS-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.85
Rot. Bonds5

About 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one

3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 75518916) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID75518916
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(OCC(O)Cn2cnc3cnccc3c2=O)c1
InChIInChI=1S/C18H19N3O3/c1-12-5-13(2)7-15(6-12)24-10-14(22)9-21-11-20-17-8-19-4-3-16(17)18(21)23/h3-8,11,14,22H,9-10H2,1-2H3
InChIKeyDHANEYGCWCHRMS-UHFFFAOYSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one (CID 75518916) is 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is Cc1cc(C)cc(OCC(O)Cn2cnc3cnccc3c2=O)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DHANEYGCWCHRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-5-13(2)7-15(6-12)24-10-14(22)9-21-11-20-17-8-19-4-3-16(17)18(21)23/h3-8,11,14,22H,9-10H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one?
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 75518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).