4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol

C14H17N3O2 — CID 136889408

IUPAC4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol
SMILESCNC(C)c1cnc(-c2ccc(O)c(O)c2)nc1C
InChIInChI=1S/C14H17N3O2/c1-8(15-3)11-7-16-14(17-9(11)2)10-4-5-12(18)13(19)6-10/h4-8,15,18-19H,1-3H3
InChIKeyLHVVPBIZJAXRLM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.14
Rot. Bonds3

About 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol

4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol (PubChem CID 136889408) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol
PubChem CID136889408
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol
SMILESCNC(C)c1cnc(-c2ccc(O)c(O)c2)nc1C
InChIInChI=1S/C14H17N3O2/c1-8(15-3)11-7-16-14(17-9(11)2)10-4-5-12(18)13(19)6-10/h4-8,15,18-19H,1-3H3
InChIKeyLHVVPBIZJAXRLM-UHFFFAOYSA-N
XLogP2.14
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
CID 136938643
1-[2-(3-bromo-4-fluorophenyl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 82802193
1-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 62770310
N-methyl-1-[4-methyl-2-(3-methylimidazol-4-yl)pyrimidin-5-yl]ethanamine
CID 82903226
4-[5-(1-aminopropan-2-yl)-4,6-dimethylpyrimidin-2-yl]benzene-1,2-diol
CID 136889452
3-[5-(1-hydroxyethyl)-4-methylpyrimidin-2-yl]phenol
CID 107922082
(1R)-1-[2-(4-fluoro-3-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587725
(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
1-[2-(3-chloro-4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 55182363
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938627

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol (CID 136889408) is 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol is CNC(C)c1cnc(-c2ccc(O)c(O)c2)nc1C.
What is the InChIKey of 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol?
The InChIKey is LHVVPBIZJAXRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8(15-3)11-7-16-14(17-9(11)2)10-4-5-12(18)13(19)6-10/h4-8,15,18-19H,1-3H3.
What are the key properties of 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol?
4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136889408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).