1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea

C31H44N6O3 — CID 91183730

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

1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea (PubChem CID 91183730) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea.

Molecular Properties

• Compound Name: 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea
• PubChem CID: 91183730
• Molecular Formula: C31H44N6O3
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.35
• IUPAC Name: 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea
• SMILES: C=CCC1c2nc(-c3ccc(NC(=O)NCCCC(C)(C)C)cc3)nc(N3CCOCC3C)c2CCN1C(C)=O
• InChI: InChI=1S/C31H44N6O3/c1-7-9-26-27-25(14-17-37(26)22(3)38)29(36-18-19-40-20-21(36)2)35-28(34-27)23-10-12-24(13-11-23)33-30(39)32-16-8-15-31(4,5)6/h7,10-13,21,26H,1,8-9,14-20H2,2-6H3,(H2,32,33,39)
• InChIKey: RJOPHWBIVDRCIY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea (CID 91183730) is 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea.

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

The canonical SMILES for 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea is C=CCC1c2nc(-c3ccc(NC(=O)NCCCC(C)(C)C)cc3)nc(N3CCOCC3C)c2CCN1C(C)=O.

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

The InChIKey is RJOPHWBIVDRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-7-9-26-27-25(14-17-37(26)22(3)38)29(36-18-19-40-20-21(36)2)35-28(34-27)23-10-12-24(13-11-23)33-30(39)32-16-8-15-31(4,5)6/h7,10-13,21,26H,1,8-9,14-20H2,2-6H3,(H2,32,33,39).

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

1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea has a molecular weight of 548.73 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(4,4-dimethylpentyl)urea is sourced from PubChem (CID 91183730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).