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

C18H32N8O2 — CID 16757482

IUPAC2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCCCCNc1nc(NCCO)nc2c(NCCCC)nc(NCCO)nc12
InChIInChI=1S/C18H32N8O2/c1-3-5-7-19-15-13-14(24-17(25-15)21-9-11-27)16(20-8-6-4-2)26-18(23-13)22-10-12-28/h27-28H,3-12H2,1-2H3,(H2,19,21,24,25)(H2,20,22,23,26)
InChIKeyYSZSAMOEPLHXNZ-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.65
Rot. Bonds14

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

2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 16757482) has the molecular formula C18H32N8O2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID16757482
Molecular FormulaC18H32N8O2
Molecular Weight392.51 g/mol
Exact Mass392.26
IUPAC Name2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCCCCNc1nc(NCCO)nc2c(NCCCC)nc(NCCO)nc12
InChIInChI=1S/C18H32N8O2/c1-3-5-7-19-15-13-14(24-17(25-15)21-9-11-27)16(20-8-6-4-2)26-18(23-13)22-10-12-28/h27-28H,3-12H2,1-2H3,(H2,19,21,24,25)(H2,20,22,23,26)
InChIKeyYSZSAMOEPLHXNZ-UHFFFAOYSA-N
XLogP1.65
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 16757482) is 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is CCCCNc1nc(NCCO)nc2c(NCCCC)nc(NCCO)nc12.
What is the InChIKey of 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is YSZSAMOEPLHXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O2/c1-3-5-7-19-15-13-14(24-17(25-15)21-9-11-27)16(20-8-6-4-2)26-18(23-13)22-10-12-28/h27-28H,3-12H2,1-2H3,(H2,19,21,24,25)(H2,20,22,23,26).
What are the key properties of 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 392.51 g/mol, XLogP of 1.65, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis(butylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 16757482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).