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

C19H26N8O2 — CID 101170662

IUPAC2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCN(C)c1nc(NCCO)nc2c(NCc3ccccc3)nc(NCCO)nc12
InChIInChI=1S/C19H26N8O2/c1-27(2)17-15-14(23-19(26-17)21-9-11-29)16(25-18(24-15)20-8-10-28)22-12-13-6-4-3-5-7-13/h3-7,28-29H,8-12H2,1-2H3,(H,21,23,26)(H2,20,22,24,25)
InChIKeyVGXWYCWJOKMMTJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.91
Rot. Bonds10

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

2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 101170662) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID101170662
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCN(C)c1nc(NCCO)nc2c(NCc3ccccc3)nc(NCCO)nc12
InChIInChI=1S/C19H26N8O2/c1-27(2)17-15-14(23-19(26-17)21-9-11-29)16(25-18(24-15)20-8-10-28)22-12-13-6-4-3-5-7-13/h3-7,28-29H,8-12H2,1-2H3,(H,21,23,26)(H2,20,22,24,25)
InChIKeyVGXWYCWJOKMMTJ-UHFFFAOYSA-N
XLogP0.91
TPSA131.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)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-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 101170662) is 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is CN(C)c1nc(NCCO)nc2c(NCc3ccccc3)nc(NCCO)nc12.
What is the InChIKey of 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is VGXWYCWJOKMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2/c1-27(2)17-15-14(23-19(26-17)21-9-11-29)16(25-18(24-15)20-8-10-28)22-12-13-6-4-3-5-7-13/h3-7,28-29H,8-12H2,1-2H3,(H,21,23,26)(H2,20,22,24,25).
What are the key properties of 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 398.47 g/mol, XLogP of 0.91, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 101170662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).