2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C24H44N8O4 — CID 16755977

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16755977) has the molecular formula C24H44N8O4 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 16755977
• Molecular Formula: C24H44N8O4
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.35
• IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: CC(C)CCNc1nc(N(CCO)CCO)nc2c(NCCC(C)C)nc(N(CCO)CCO)nc12
• InChI: InChI=1S/C24H44N8O4/c1-17(2)5-7-25-21-19-20(28-23(29-21)31(9-13-33)10-14-34)22(26-8-6-18(3)4)30-24(27-19)32(11-15-35)12-16-36/h17-18,33-36H,5-16H2,1-4H3,(H,25,28,29)(H,26,27,30)
• InChIKey: ORRUMOVCSSNPRA-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 163.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16755977) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)CCNc1nc(N(CCO)CCO)nc2c(NCCC(C)C)nc(N(CCO)CCO)nc12.

What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The InChIKey is ORRUMOVCSSNPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N8O4/c1-17(2)5-7-25-21-19-20(28-23(29-21)31(9-13-33)10-14-34)22(26-8-6-18(3)4)30-24(27-19)32(11-15-35)12-16-36/h17-18,33-36H,5-16H2,1-4H3,(H,25,28,29)(H,26,27,30).

What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 508.67 g/mol, XLogP of 0.92, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3-methylbutylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16755977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).