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

C30H46N6O2 — CID 90886447

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

1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea (PubChem CID 90886447) has the molecular formula C30H46N6O2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea.

Molecular Properties

• Compound Name: 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea
• PubChem CID: 90886447
• Molecular Formula: C30H46N6O2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.37
• IUPAC Name: 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea
• SMILES: CCCC(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC)C3C)cc1
• InChI: InChI=1S/C30H46N6O2/c1-6-9-21(3)10-8-16-31-30(37)32-25-13-11-24(12-14-25)28-33-27-23(5)35(7-2)17-15-26(27)29(34-28)36-18-19-38-20-22(36)4/h11-14,21-23H,6-10,15-20H2,1-5H3,(H2,31,32,37)
• InChIKey: ZXGHNLCPSHRVIV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea (CID 90886447) is 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea.

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

The canonical SMILES for 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea is CCCC(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC)C3C)cc1.

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

The InChIKey is ZXGHNLCPSHRVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O2/c1-6-9-21(3)10-8-16-31-30(37)32-25-13-11-24(12-14-25)28-33-27-23(5)35(7-2)17-15-26(27)29(34-28)36-18-19-38-20-22(36)4/h11-14,21-23H,6-10,15-20H2,1-5H3,(H2,31,32,37).

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

1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea has a molecular weight of 522.74 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4-methylheptyl)urea is sourced from PubChem (CID 90886447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).