2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile

C20H14FN7O3 — CID 130217886

IUPAC2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2nn(C)c3ccccc23)n1
InChIInChI=1S/C20H14FN7O3/c1-27-15-6-4-3-5-12(15)19(26-27)18-11(9-22)10-23-20(25-18)24-14-8-16(28(29)30)13(21)7-17(14)31-2/h3-8,10H,1-2H3,(H,23,24,25)
InChIKeyNMCOCGCHIMJIOM-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile

2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile (PubChem CID 130217886) has the molecular formula C20H14FN7O3 and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
PubChem CID130217886
Molecular FormulaC20H14FN7O3
Molecular Weight419.38 g/mol
Exact Mass419.11
IUPAC Name2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2nn(C)c3ccccc23)n1
InChIInChI=1S/C20H14FN7O3/c1-27-15-6-4-3-5-12(15)19(26-27)18-11(9-22)10-23-20(25-18)24-14-8-16(28(29)30)13(21)7-17(14)31-2/h3-8,10H,1-2H3,(H,23,24,25)
InChIKeyNMCOCGCHIMJIOM-UHFFFAOYSA-N
XLogP3.70
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(9-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile;methane
CID 157267991
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
1-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 159619127
2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
CID 167684047
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
CID 121396151
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile (CID 130217886) is 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2nn(C)c3ccccc23)n1.
What is the InChIKey of 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is NMCOCGCHIMJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O3/c1-27-15-6-4-3-5-12(15)19(26-27)18-11(9-22)10-23-20(25-18)24-14-8-16(28(29)30)13(21)7-17(14)31-2/h3-8,10H,1-2H3,(H,23,24,25).
What are the key properties of 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile?
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 419.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 130217886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).