2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol

C13H16N4O — CID 5328382

IUPAC2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol
SMILESCc1cccc(Nc2cc(NCCO)ncn2)c1
InChIInChI=1S/C13H16N4O/c1-10-3-2-4-11(7-10)17-13-8-12(14-5-6-18)15-9-16-13/h2-4,7-9,18H,5-6H2,1H3,(H2,14,15,16,17)
InChIKeyJUAWTNMXJGPKET-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.93
Rot. Bonds5

About 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol

2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol (PubChem CID 5328382) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol
PubChem CID5328382
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol
SMILESCc1cccc(Nc2cc(NCCO)ncn2)c1
InChIInChI=1S/C13H16N4O/c1-10-3-2-4-11(7-10)17-13-8-12(14-5-6-18)15-9-16-13/h2-4,7-9,18H,5-6H2,1H3,(H2,14,15,16,17)
InChIKeyJUAWTNMXJGPKET-UHFFFAOYSA-N
XLogP1.93
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol (CID 5328382) is 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol is Cc1cccc(Nc2cc(NCCO)ncn2)c1.
What is the InChIKey of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is JUAWTNMXJGPKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10-3-2-4-11(7-10)17-13-8-12(14-5-6-18)15-9-16-13/h2-4,7-9,18H,5-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol?
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 244.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 5328382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).