4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine

C18H14N6O2 — CID 70693347

IUPAC4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21
InChIInChI=1S/C18H14N6O2/c1-23-16-5-3-2-4-14(16)17(22-23)15-10-11-19-18(21-15)20-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,19,20,21)
InChIKeyGJFMZDBDIJVCBK-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.68
Rot. Bonds4

About 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine

4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 70693347) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID70693347
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21
InChIInChI=1S/C18H14N6O2/c1-23-16-5-3-2-4-14(16)17(22-23)15-10-11-19-18(21-15)20-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,19,20,21)
InChIKeyGJFMZDBDIJVCBK-UHFFFAOYSA-N
XLogP3.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (CID 70693347) is 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is Cn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21.
What is the InChIKey of 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is GJFMZDBDIJVCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-23-16-5-3-2-4-14(16)17(22-23)15-10-11-19-18(21-15)20-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,19,20,21).
What are the key properties of 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 346.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 70693347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).