4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol

C17H16N4O — CID 46943691

IUPAC4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2cccc(N)c2)ncn1
InChIInChI=1S/C17H16N4O/c1-11-7-14(22)5-6-15(11)21-17-9-16(19-10-20-17)12-3-2-4-13(18)8-12/h2-10,22H,18H2,1H3,(H,19,20,21)
InChIKeyCVMDMFZDUXNMFC-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.48
Rot. Bonds3

About 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol

4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol (PubChem CID 46943691) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol
PubChem CID46943691
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2cccc(N)c2)ncn1
InChIInChI=1S/C17H16N4O/c1-11-7-14(22)5-6-15(11)21-17-9-16(19-10-20-17)12-3-2-4-13(18)8-12/h2-10,22H,18H2,1H3,(H,19,20,21)
InChIKeyCVMDMFZDUXNMFC-UHFFFAOYSA-N
XLogP3.48
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol (CID 46943691) is 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1cc(-c2cccc(N)c2)ncn1.
What is the InChIKey of 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol?
The InChIKey is CVMDMFZDUXNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-11-7-14(22)5-6-15(11)21-17-9-16(19-10-20-17)12-3-2-4-13(18)8-12/h2-10,22H,18H2,1H3,(H,19,20,21).
What are the key properties of 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol?
4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol has a molecular weight of 292.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]-3-methylphenol is sourced from PubChem (CID 46943691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).