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

C28H34N6O6 — CID 11284266

IUPAC2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
SMILESCOc1ccc(CN(C)c2nc(OCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCO)nc23)cc1
InChIInChI=1S/C28H34N6O6/c1-33(17-19-5-9-21(37-3)10-6-19)25-23-24(30-27(31-25)39-15-13-35)26(32-28(29-23)40-16-14-36)34(2)18-20-7-11-22(38-4)12-8-20/h5-12,35-36H,13-18H2,1-4H3
InChIKeyYOAWWQTUCBJLCO-UHFFFAOYSA-N
MW550.62 g/mol
LogP2.45
Rot. Bonds14

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

2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol (PubChem CID 11284266) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
PubChem CID11284266
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
SMILESCOc1ccc(CN(C)c2nc(OCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCO)nc23)cc1
InChIInChI=1S/C28H34N6O6/c1-33(17-19-5-9-21(37-3)10-6-19)25-23-24(30-27(31-25)39-15-13-35)26(32-28(29-23)40-16-14-36)34(2)18-20-7-11-22(38-4)12-8-20/h5-12,35-36H,13-18H2,1-4H3
InChIKeyYOAWWQTUCBJLCO-UHFFFAOYSA-N
XLogP2.45
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
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)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The IUPAC name of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol (CID 11284266) is 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol is COc1ccc(CN(C)c2nc(OCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCO)nc23)cc1.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
The InChIKey is YOAWWQTUCBJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-33(17-19-5-9-21(37-3)10-6-19)25-23-24(30-27(31-25)39-15-13-35)26(32-28(29-23)40-16-14-36)34(2)18-20-7-11-22(38-4)12-8-20/h5-12,35-36H,13-18H2,1-4H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol?
2-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol has a molecular weight of 550.62 g/mol, XLogP of 2.45, 14 rotatable bonds, 2 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)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol is sourced from PubChem (CID 11284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).