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

C28H35N9O3 — CID 67176993

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67176993) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67176993
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nccc(N4CCOCC4)n2)C3)cc1
• InChI: InChI=1S/C28H35N9O3/c1-2-29-28(38)31-21-5-3-20(4-6-21)25-32-23-19-37(10-8-22(23)26(34-25)36-13-17-40-18-14-36)27-30-9-7-24(33-27)35-11-15-39-16-12-35/h3-7,9H,2,8,10-19H2,1H3,(H2,29,31,38)
• InChIKey: RCVHEYZLGJTRNF-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 120.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67176993) is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2nccc(N4CCOCC4)n2)C3)cc1.

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

The InChIKey is RCVHEYZLGJTRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-2-29-28(38)31-21-5-3-20(4-6-21)25-32-23-19-37(10-8-22(23)26(34-25)36-13-17-40-18-14-36)27-30-9-7-24(33-27)35-11-15-39-16-12-35/h3-7,9H,2,8,10-19H2,1H3,(H2,29,31,38).

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 545.65 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).