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

C23H30N6O3 — CID 59239355

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239355) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 59239355
• Molecular Formula: C23H30N6O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C2COC2)C3)cc1
• InChI: InChI=1S/C23H30N6O3/c1-2-24-23(30)25-17-5-3-16(4-6-17)21-26-20-13-29(18-14-32-15-18)8-7-19(20)22(27-21)28-9-11-31-12-10-28/h3-6,18H,2,7-15H2,1H3,(H2,24,25,30)
• InChIKey: YNYXLWSTEPYZQL-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59239355) is 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C2COC2)C3)cc1.

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

The InChIKey is YNYXLWSTEPYZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-2-24-23(30)25-17-5-3-16(4-6-17)21-26-20-13-29(18-14-32-15-18)8-7-19(20)22(27-21)28-9-11-31-12-10-28/h3-6,18H,2,7-15H2,1H3,(H2,24,25,30).

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

1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 438.53 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).