1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine

C18H18N4O — CID 73010916

IUPAC1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(-c2cnc(Nc3ccc(C)c(N)c3)nc2)cc1
InChIInChI=1S/C18H18N4O/c1-12-3-6-15(9-17(12)19)22-18-20-10-14(11-21-18)13-4-7-16(23-2)8-5-13/h3-11H,19H2,1-2H3,(H,20,21,22)
InChIKeyRNTKULVHEDWAJF-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.79
Rot. Bonds4

About 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine

1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 73010916) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
PubChem CID73010916
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(-c2cnc(Nc3ccc(C)c(N)c3)nc2)cc1
InChIInChI=1S/C18H18N4O/c1-12-3-6-15(9-17(12)19)22-18-20-10-14(11-21-18)13-4-7-16(23-2)8-5-13/h3-11H,19H2,1-2H3,(H,20,21,22)
InChIKeyRNTKULVHEDWAJF-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (CID 73010916) is 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is COc1ccc(-c2cnc(Nc3ccc(C)c(N)c3)nc2)cc1.
What is the InChIKey of 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is RNTKULVHEDWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-3-6-15(9-17(12)19)22-18-20-10-14(11-21-18)13-4-7-16(23-2)8-5-13/h3-11H,19H2,1-2H3,(H,20,21,22).
What are the key properties of 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-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 1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 73010916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).