2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H20N4O3 — CID 136953263

About 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953263) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136953263
• Molecular Formula: C22H20N4O3
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cccc(N(CCO)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)c1
• InChI: InChI=1S/C22H20N4O3/c1-15-3-2-4-17(13-15)26(11-12-27)16-5-7-18(8-6-16)29-22-24-20-14-23-10-9-19(20)21(28)25-22/h2-10,13-14,27H,11-12H2,1H3,(H,24,25,28)
• InChIKey: CEIGUAOKWWNJDO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953263) is 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1cccc(N(CCO)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)c1.

What is the InChIKey of 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is CEIGUAOKWWNJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15-3-2-4-17(13-15)26(11-12-27)16-5-7-18(8-6-16)29-22-24-20-14-23-10-9-19(20)21(28)25-22/h2-10,13-14,27H,11-12H2,1H3,(H,24,25,28).

What are the key properties of 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 388.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-(2-hydroxyethyl)-3-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).