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

C26H32N8O2 — CID 59239346

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239346) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 59239346
• Molecular Formula: C26H32N8O2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2cc(C)ncn2)CC3)cc1
• InChI: InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-9-10-33(23-13-17(2)28-16-29-23)14-21(22)25(32-24)34-11-12-36-15-18(34)3/h5-8,13,16,18H,4,9-12,14-15H2,1-3H3,(H2,27,30,35)/t18-/m0/s1
• InChIKey: PWCVWVKSRNNYKA-SFHVURJKSA-N
• XLogP: 3.17
• 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	488.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (CID 59239346) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2cc(C)ncn2)CC3)cc1.

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

The InChIKey is PWCVWVKSRNNYKA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-9-10-33(23-13-17(2)28-16-29-23)14-21(22)25(32-24)34-11-12-36-15-18(34)3/h5-8,13,16,18H,4,9-12,14-15H2,1-3H3,(H2,27,30,35)/t18-/m0/s1.

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 488.60 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).