2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H17N3O3 — CID 145046641

IUPAC2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)c1
InChIInChI=1S/C21H17N3O3/c1-26-17-4-2-3-15(12-17)11-14-5-7-16(8-6-14)27-21-23-19-13-22-10-9-18(19)20(25)24-21/h2-10,12-13H,11H2,1H3,(H,23,24,25)
InChIKeyGQVUQVCQNAVBKV-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 145046641) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID145046641
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)c1
InChIInChI=1S/C21H17N3O3/c1-26-17-4-2-3-15(12-17)11-14-5-7-16(8-6-14)27-21-23-19-13-22-10-9-18(19)20(25)24-21/h2-10,12-13H,11H2,1H3,(H,23,24,25)
InChIKeyGQVUQVCQNAVBKV-UHFFFAOYSA-N
XLogP3.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 145046641) is 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is COc1cccc(Cc2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GQVUQVCQNAVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-26-17-4-2-3-15(12-17)11-14-5-7-16(8-6-14)27-21-23-19-13-22-10-9-18(19)20(25)24-21/h2-10,12-13H,11H2,1H3,(H,23,24,25).
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 359.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145046641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).