4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

C18H16N6O — CID 127051274

IUPAC4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C18H16N6O/c1-25-15-5-2-13(3-6-15)22-18-19-9-8-17(23-18)21-14-4-7-16-12(10-14)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)
InChIKeyXALNIGJUFJYYNI-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.85
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 127051274) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID127051274
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C18H16N6O/c1-25-15-5-2-13(3-6-15)22-18-19-9-8-17(23-18)21-14-4-7-16-12(10-14)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)
InChIKeyXALNIGJUFJYYNI-UHFFFAOYSA-N
XLogP3.85
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (CID 127051274) is 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3ccc4[nH]ncc4c3)n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is XALNIGJUFJYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-25-15-5-2-13(3-6-15)22-18-19-9-8-17(23-18)21-14-4-7-16-12(10-14)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 332.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).