4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol

C15H19N3O — CID 54902017

IUPAC4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol
SMILESCc1ccc(O)c(C(C)NCc2ccnc(C)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-4-5-15(19)14(8-10)11(2)17-9-13-6-7-16-12(3)18-13/h4-8,11,17,19H,9H2,1-3H3
InChIKeyKRGSJUYEFIAQCJ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.65
Rot. Bonds4

About 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol

4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol (PubChem CID 54902017) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol
PubChem CID54902017
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol
SMILESCc1ccc(O)c(C(C)NCc2ccnc(C)n2)c1
InChIInChI=1S/C15H19N3O/c1-10-4-5-15(19)14(8-10)11(2)17-9-13-6-7-16-12(3)18-13/h4-8,11,17,19H,9H2,1-3H3
InChIKeyKRGSJUYEFIAQCJ-UHFFFAOYSA-N
XLogP2.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol (CID 54902017) is 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol is Cc1ccc(O)c(C(C)NCc2ccnc(C)n2)c1.
What is the InChIKey of 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol?
The InChIKey is KRGSJUYEFIAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-4-5-15(19)14(8-10)11(2)17-9-13-6-7-16-12(3)18-13/h4-8,11,17,19H,9H2,1-3H3.
What are the key properties of 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol?
4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol has a molecular weight of 257.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 54902017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).