1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea

C29H35N5O4 — CID 68785341

About 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 68785341) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 68785341
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)COC(COCc2ccccc2)C3)cc1
• InChI: InChI=1S/C29H35N5O4/c1-3-30-29(35)31-23-11-9-22(10-12-23)27-32-26-15-24(18-37-17-21-7-5-4-6-8-21)38-19-25(26)28(33-27)34-13-14-36-16-20(34)2/h4-12,20,24H,3,13-19H2,1-2H3,(H2,30,31,35)
• InChIKey: KTWDCKCWSRDVDH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea (CID 68785341) is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)COC(COCc2ccccc2)C3)cc1.

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

The InChIKey is KTWDCKCWSRDVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-3-30-29(35)31-23-11-9-22(10-12-23)27-32-26-15-24(18-37-17-21-7-5-4-6-8-21)38-19-25(26)28(33-27)34-13-14-36-16-20(34)2/h4-12,20,24H,3,13-19H2,1-2H3,(H2,30,31,35).

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

1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 517.63 g/mol, XLogP of 4.17, 8 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-(3-methylmorpholin-4-yl)-7-(phenylmethoxymethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68785341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).