4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine

C18H18N4O — CID 68917912

IUPAC4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc(N)cc2)nc(C)n1
InChIInChI=1S/C18H18N4O/c1-12-20-16(15-5-3-4-6-17(15)23-2)11-18(21-12)22-14-9-7-13(19)8-10-14/h3-11H,19H2,1-2H3,(H,20,21,22)
InChIKeyPAWKWHFBDZUYMZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.79
Rot. Bonds4

About 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine

4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 68917912) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
PubChem CID68917912
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc(N)cc2)nc(C)n1
InChIInChI=1S/C18H18N4O/c1-12-20-16(15-5-3-4-6-17(15)23-2)11-18(21-12)22-14-9-7-13(19)8-10-14/h3-11H,19H2,1-2H3,(H,20,21,22)
InChIKeyPAWKWHFBDZUYMZ-UHFFFAOYSA-N
XLogP3.79
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine (CID 68917912) is 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine is COc1ccccc1-c1cc(Nc2ccc(N)cc2)nc(C)n1.
What is the InChIKey of 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is PAWKWHFBDZUYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-20-16(15-5-3-4-6-17(15)23-2)11-18(21-12)22-14-9-7-13(19)8-10-14/h3-11H,19H2,1-2H3,(H,20,21,22).
What are the key properties of 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 306.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 68917912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).