N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C17H17FN6O2 — CID 155747190

IUPACN-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C17H17FN6O2/c1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13/h4-10H,1-3H3,(H,19,21,22)
InChIKeyGREPVHLEFJSQOH-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.02
Rot. Bonds5

About N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155747190) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155747190
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC NameN-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C17H17FN6O2/c1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13/h4-10H,1-3H3,(H,19,21,22)
InChIKeyGREPVHLEFJSQOH-UHFFFAOYSA-N
XLogP4.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.02
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 N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155747190) is N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is GREPVHLEFJSQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13/h4-10H,1-3H3,(H,19,21,22).
What are the key properties of N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 356.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155747190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).