2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol

C26H30N6O6 — CID 11341408

IUPAC2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
SMILESCOc1ccc(CNc2nc(OCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCO)nc23)cc1
InChIInChI=1S/C26H30N6O6/c1-35-19-7-3-17(4-8-19)15-27-23-21-22(30-25(31-23)37-13-11-33)24(32-26(29-21)38-14-12-34)28-16-18-5-9-20(36-2)10-6-18/h3-10,33-34H,11-16H2,1-2H3,(H,27,30,31)(H,28,29,32)
InChIKeyVQRVGCYHJZIAIM-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.40
Rot. Bonds14

About 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol

2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol (PubChem CID 11341408) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
PubChem CID11341408
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
SMILESCOc1ccc(CNc2nc(OCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCO)nc23)cc1
InChIInChI=1S/C26H30N6O6/c1-35-19-7-3-17(4-8-19)15-27-23-21-22(30-25(31-23)37-13-11-33)24(32-26(29-21)38-14-12-34)28-16-18-5-9-20(36-2)10-6-18/h3-10,33-34H,11-16H2,1-2H3,(H,27,30,31)(H,28,29,32)
InChIKeyVQRVGCYHJZIAIM-UHFFFAOYSA-N
XLogP2.40
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The IUPAC name of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol (CID 11341408) is 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol is COc1ccc(CNc2nc(OCCO)nc3c(NCc4ccc(OC)cc4)nc(OCCO)nc23)cc1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The InChIKey is VQRVGCYHJZIAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-35-19-7-3-17(4-8-19)15-27-23-21-22(30-25(31-23)37-13-11-33)24(32-26(29-21)38-14-12-34)28-16-18-5-9-20(36-2)10-6-18/h3-10,33-34H,11-16H2,1-2H3,(H,27,30,31)(H,28,29,32).
What are the key properties of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol has a molecular weight of 522.56 g/mol, XLogP of 2.40, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol is sourced from PubChem (CID 11341408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).