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

C32H48N6O3 — CID 90993348

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

1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 90993348) has the molecular formula C32H48N6O3 and a molecular weight of 564.78 g/mol. Its IUPAC name is 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 90993348
• Molecular Formula: C32H48N6O3
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.38
• IUPAC Name: 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCCC(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC2CCCO2)C3)cc1
• InChI: InChI=1S/C32H48N6O3/c1-4-7-23(2)8-5-15-33-32(39)34-26-12-10-25(11-13-26)30-35-29-21-37(20-27-9-6-18-41-27)16-14-28(29)31(36-30)38-17-19-40-22-24(38)3/h10-13,23-24,27H,4-9,14-22H2,1-3H3,(H2,33,34,39)
• InChIKey: CPWGMTWGUSAMAF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 90993348) is 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCCC(C)CCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(CC2CCCO2)C3)cc1.

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

The InChIKey is CPWGMTWGUSAMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O3/c1-4-7-23(2)8-5-15-33-32(39)34-26-12-10-25(11-13-26)30-35-29-21-37(20-27-9-6-18-41-27)16-14-28(29)31(36-30)38-17-19-40-22-24(38)3/h10-13,23-24,27H,4-9,14-22H2,1-3H3,(H2,33,34,39).

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

1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 564.78 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 90993348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).