2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C30H52N8O4 — CID 16757077

IUPAC2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCCC3)c2n1
InChIInChI=1S/C30H52N8O4/c39-21-17-37(18-22-40)29-32-26-25(27(33-29)35-13-9-5-1-2-6-10-14-35)31-30(38(19-23-41)20-24-42)34-28(26)36-15-11-7-3-4-8-12-16-36/h39-42H,1-24H2
InChIKeyHJLHXGREQMSOOT-UHFFFAOYSA-N
MW588.80 g/mol
LogP2.32
Rot. Bonds12

About 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16757077) has the molecular formula C30H52N8O4 and a molecular weight of 588.80 g/mol. Its IUPAC name is 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16757077
Molecular FormulaC30H52N8O4
Molecular Weight588.80 g/mol
Exact Mass588.41
IUPAC Name2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCCC3)c2n1
InChIInChI=1S/C30H52N8O4/c39-21-17-37(18-22-40)29-32-26-25(27(33-29)35-13-9-5-1-2-6-10-14-35)31-30(38(19-23-41)20-24-42)34-28(26)36-15-11-7-3-4-8-12-16-36/h39-42H,1-24H2
InChIKeyHJLHXGREQMSOOT-UHFFFAOYSA-N
XLogP2.32
TPSA145.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16757077) is 2-[[4,8-bis(azonan-1-yl)-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-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(N2CCCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCCC3)c2n1.
What is the InChIKey of 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is HJLHXGREQMSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N8O4/c39-21-17-37(18-22-40)29-32-26-25(27(33-29)35-13-9-5-1-2-6-10-14-35)31-30(38(19-23-41)20-24-42)34-28(26)36-15-11-7-3-4-8-12-16-36/h39-42H,1-24H2.
What are the key properties of 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 588.80 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis(azonan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16757077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).