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

C12H20N8O2 — CID 16757372

IUPAC2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCNc1nc(NCCO)nc2c(NC)nc(NCCO)nc12
InChIInChI=1S/C12H20N8O2/c1-13-9-7-8(18-11(19-9)15-3-5-21)10(14-2)20-12(17-7)16-4-6-22/h21-22H,3-6H2,1-2H3,(H2,13,15,18,19)(H2,14,16,17,20)
InChIKeyNQXBORDEMFGADA-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.69
Rot. Bonds8

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

2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 16757372) has the molecular formula C12H20N8O2 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID16757372
Molecular FormulaC12H20N8O2
Molecular Weight308.35 g/mol
Exact Mass308.17
IUPAC Name2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCNc1nc(NCCO)nc2c(NC)nc(NCCO)nc12
InChIInChI=1S/C12H20N8O2/c1-13-9-7-8(18-11(19-9)15-3-5-21)10(14-2)20-12(17-7)16-4-6-22/h21-22H,3-6H2,1-2H3,(H2,13,15,18,19)(H2,14,16,17,20)
InChIKeyNQXBORDEMFGADA-UHFFFAOYSA-N
XLogP-0.69
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 16757372) is 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is CNc1nc(NCCO)nc2c(NC)nc(NCCO)nc12.
What is the InChIKey of 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is NQXBORDEMFGADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8O2/c1-13-9-7-8(18-11(19-9)15-3-5-21)10(14-2)20-12(17-7)16-4-6-22/h21-22H,3-6H2,1-2H3,(H2,13,15,18,19)(H2,14,16,17,20).
What are the key properties of 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 308.35 g/mol, XLogP of -0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 16757372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).