1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea

C25H37N5O4 — CID 158647386

About 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea

1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea (PubChem CID 158647386) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea
• PubChem CID: 158647386
• Molecular Formula: C25H37N5O4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.28
• IUPAC Name: 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea
• SMILES: CNC(=O)NC1CCC(c2cnc(OC3CCOCC3)c3cnc(C[C@@H](C)COC)nc23)CC1
• InChI: InChI=1S/C25H37N5O4/c1-16(15-32-3)12-22-27-14-21-23(30-22)20(13-28-24(21)34-19-8-10-33-11-9-19)17-4-6-18(7-5-17)29-25(31)26-2/h13-14,16-19H,4-12,15H2,1-3H3,(H2,26,29,31)/t16-,17?,18?/m1/s1
• InChIKey: IBDCVYNZIRBVBJ-WWDZGPRUSA-N
• XLogP: 3.36
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea?

The IUPAC name of 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea (CID 158647386) is 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea.

What is the SMILES notation for 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea?

The canonical SMILES for 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea is CNC(=O)NC1CCC(c2cnc(OC3CCOCC3)c3cnc(C[C@@H](C)COC)nc23)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea?

The InChIKey is IBDCVYNZIRBVBJ-WWDZGPRUSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-16(15-32-3)12-22-27-14-21-23(30-22)20(13-28-24(21)34-19-8-10-33-11-9-19)17-4-6-18(7-5-17)29-25(31)26-2/h13-14,16-19H,4-12,15H2,1-3H3,(H2,26,29,31)/t16-,17?,18?/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea?

1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea has a molecular weight of 471.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexyl]-3-methylurea is sourced from PubChem (CID 158647386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).