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

C19H16N6O2 — CID 70693348

IUPAC4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCCn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21
InChIInChI=1S/C19H16N6O2/c1-2-24-17-6-4-3-5-15(17)18(23-24)16-11-12-20-19(22-16)21-13-7-9-14(10-8-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyPSGWYVYXHYYOMB-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.16
Rot. Bonds5

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

4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 70693348) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID70693348
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
SMILESCCn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21
InChIInChI=1S/C19H16N6O2/c1-2-24-17-6-4-3-5-15(17)18(23-24)16-11-12-20-19(22-16)21-13-7-9-14(10-8-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyPSGWYVYXHYYOMB-UHFFFAOYSA-N
XLogP4.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.16
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-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine (CID 70693348) is 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is CCn1nc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)c2ccccc21.
What is the InChIKey of 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is PSGWYVYXHYYOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-2-24-17-6-4-3-5-15(17)18(23-24)16-11-12-20-19(22-16)21-13-7-9-14(10-8-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine?
4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 360.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 70693348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).