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

C24H28N8O2 — CID 44816466

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

1,1-dimethyl-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 44816466) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1,1-dimethyl-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: 1,1-dimethyl-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: 44816466
• Molecular Formula: C24H28N8O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.23
• IUPAC Name: 1,1-dimethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
• SMILES: CN(C)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
• InChI: InChI=1S/C24H28N8O2/c1-30(2)24(33)27-18-6-4-17(5-7-18)21-28-20-16-32(23-25-9-3-10-26-23)11-8-19(20)22(29-21)31-12-14-34-15-13-31/h3-7,9-10H,8,11-16H2,1-2H3,(H,27,33)
• InChIKey: ABXJCMCHRYJITH-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-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 1,1-dimethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 44816466) is 1,1-dimethyl-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 1,1-dimethyl-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 1,1-dimethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is CN(C)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.

What is the InChIKey of 1,1-dimethyl-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 ABXJCMCHRYJITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-30(2)24(33)27-18-6-4-17(5-7-18)21-28-20-16-32(23-25-9-3-10-26-23)11-8-19(20)22(29-21)31-12-14-34-15-13-31/h3-7,9-10H,8,11-16H2,1-2H3,(H,27,33).

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

1,1-dimethyl-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 460.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-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 44816466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).