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

C20H15ClFN5O3 — CID 71239282

IUPAC5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C20H15ClFN5O3/c1-26-10-12(11-5-3-4-6-16(11)26)19-13(21)9-23-20(25-19)24-15-8-17(27(28)29)14(22)7-18(15)30-2/h3-10H,1-2H3,(H,23,24,25)
InChIKeyNAIQFJQMXDXVRV-UHFFFAOYSA-N
MW427.82 g/mol
LogP5.09
Rot. Bonds5

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

5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 71239282) has the molecular formula C20H15ClFN5O3 and a molecular weight of 427.82 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID71239282
Molecular FormulaC20H15ClFN5O3
Molecular Weight427.82 g/mol
Exact Mass427.08
IUPAC Name5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C20H15ClFN5O3/c1-26-10-12(11-5-3-4-6-16(11)26)19-13(21)9-23-20(25-19)24-15-8-17(27(28)29)14(22)7-18(15)30-2/h3-10H,1-2H3,(H,23,24,25)
InChIKeyNAIQFJQMXDXVRV-UHFFFAOYSA-N
XLogP5.09
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.82
LogP ≤ 55.09
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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Related Compounds

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 118618162
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 118618533
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 71239353
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 165087595
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 71239282) is 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is NAIQFJQMXDXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O3/c1-26-10-12(11-5-3-4-6-16(11)26)19-13(21)9-23-20(25-19)24-15-8-17(27(28)29)14(22)7-18(15)30-2/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 427.82 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 71239282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).