1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C26H32N8O2 — CID 67178101

About 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67178101) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67178101
• Molecular Formula: C26H32N8O2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(Cc2ncccn2)C3)cc1
• InChI: InChI=1S/C26H32N8O2/c1-3-27-26(35)30-20-7-5-19(6-8-20)24-31-22-15-33(16-23-28-10-4-11-29-23)12-9-21(22)25(32-24)34-13-14-36-17-18(34)2/h4-8,10-11,18H,3,9,12-17H2,1-2H3,(H2,27,30,35)
• InChIKey: NICYXMDAAHSJBL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67178101) is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(Cc2ncccn2)C3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is NICYXMDAAHSJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-3-27-26(35)30-20-7-5-19(6-8-20)24-31-22-15-33(16-23-28-10-4-11-29-23)12-9-21(22)25(32-24)34-13-14-36-17-18(34)2/h4-8,10-11,18H,3,9,12-17H2,1-2H3,(H2,27,30,35).

What are the key properties of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 488.60 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67178101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).