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

C26H32N8O4 — CID 16756194

IUPAC2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(Nc2ccccc2)c2nc(N(CCO)CCO)nc(Nc3ccccc3)c2n1
InChIInChI=1S/C26H32N8O4/c35-15-11-33(12-16-36)25-30-22-21(23(31-25)27-19-7-3-1-4-8-19)29-26(34(13-17-37)14-18-38)32-24(22)28-20-9-5-2-6-10-20/h1-10,35-38H,11-18H2,(H,27,30,31)(H,28,29,32)
InChIKeyUHDLKSBBQUDJNR-UHFFFAOYSA-N
MW520.59 g/mol
LogP1.49
Rot. Bonds14

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

2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16756194) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16756194
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(Nc2ccccc2)c2nc(N(CCO)CCO)nc(Nc3ccccc3)c2n1
InChIInChI=1S/C26H32N8O4/c35-15-11-33(12-16-36)25-30-22-21(23(31-25)27-19-7-3-1-4-8-19)29-26(34(13-17-37)14-18-38)32-24(22)28-20-9-5-2-6-10-20/h1-10,35-38H,11-18H2,(H,27,30,31)(H,28,29,32)
InChIKeyUHDLKSBBQUDJNR-UHFFFAOYSA-N
XLogP1.49
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16756194) is 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(Nc2ccccc2)c2nc(N(CCO)CCO)nc(Nc3ccccc3)c2n1.
What is the InChIKey of 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is UHDLKSBBQUDJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4/c35-15-11-33(12-16-36)25-30-22-21(23(31-25)27-19-7-3-1-4-8-19)29-26(34(13-17-37)14-18-38)32-24(22)28-20-9-5-2-6-10-20/h1-10,35-38H,11-18H2,(H,27,30,31)(H,28,29,32).
What are the key properties of 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 520.59 g/mol, XLogP of 1.49, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-dianilino-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16756194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).