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

C25H34N6O3 — CID 143935936

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 143935936) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-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-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 143935936
• Molecular Formula: C25H34N6O3
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.27
• IUPAC Name: 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C2CCOCC2)C3)cc1
• InChI: InChI=1S/C25H34N6O3/c1-2-26-25(32)27-19-5-3-18(4-6-19)23-28-22-17-31(20-8-13-33-14-9-20)10-7-21(22)24(29-23)30-11-15-34-16-12-30/h3-6,20H,2,7-17H2,1H3,(H2,26,27,32)
• InChIKey: KXQMVSDPQLZFHY-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-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-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 143935936) is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C2CCOCC2)C3)cc1.

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

The InChIKey is KXQMVSDPQLZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-2-26-25(32)27-19-5-3-18(4-6-19)23-28-22-17-31(20-8-13-33-14-9-20)10-7-21(22)24(29-23)30-11-15-34-16-12-30/h3-6,20H,2,7-17H2,1H3,(H2,26,27,32).

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 466.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 143935936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).