N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

C20H16FN5O3 — CID 71239058

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)
InChIKeySZTYQQYYIMVETL-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.43
Rot. Bonds5

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 71239058) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID71239058
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24)
InChIKeySZTYQQYYIMVETL-UHFFFAOYSA-N
XLogP4.43
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.43
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-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 71239058) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is SZTYQQYYIMVETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24).
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 393.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 71239058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).