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

C26H30N8O2 — CID 59239364

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

1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 59239364) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 59239364
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1)NC1CCC1
• InChI: InChI=1S/C26H30N8O2/c35-26(29-19-3-1-4-19)30-20-7-5-18(6-8-20)23-31-22-17-34(25-27-10-2-11-28-25)12-9-21(22)24(32-23)33-13-15-36-16-14-33/h2,5-8,10-11,19H,1,3-4,9,12-17H2,(H2,29,30,35)
• InChIKey: NUMXNKHYQMLDEK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 59239364) is 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.

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

The canonical SMILES for 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is O=C(Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1)NC1CCC1.

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

The InChIKey is NUMXNKHYQMLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c35-26(29-19-3-1-4-19)30-20-7-5-18(6-8-20)23-31-22-17-34(25-27-10-2-11-28-25)12-9-21(22)24(32-23)33-13-15-36-16-14-33/h2,5-8,10-11,19H,1,3-4,9,12-17H2,(H2,29,30,35).

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

1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 486.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 59239364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).