2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine

C20H17FN6O3 — CID 166477949

IUPAC2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1c(N)nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C20H17FN6O3/c1-26-10-13(12-5-3-4-6-15(12)26)17-18(30-2)19(22)25-20(24-17)23-11-7-8-14(21)16(9-11)27(28)29/h3-10H,1-2H3,(H3,22,23,24,25)
InChIKeyCZJBAHIEKDIDOZ-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.02
Rot. Bonds5

About 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine

2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine (PubChem CID 166477949) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine
PubChem CID166477949
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine
SMILESCOc1c(N)nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C20H17FN6O3/c1-26-10-13(12-5-3-4-6-15(12)26)17-18(30-2)19(22)25-20(24-17)23-11-7-8-14(21)16(9-11)27(28)29/h3-10H,1-2H3,(H3,22,23,24,25)
InChIKeyCZJBAHIEKDIDOZ-UHFFFAOYSA-N
XLogP4.02
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 166477776
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166477903
4-(6-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166477669
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
CID 163288424
N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide
CID 166477472
N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 118618533
1-N-[2-(dimethylamino)ethyl]-4-N-[5-fluoro-4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 166477519
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
(5Z,7Z)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-3-methyl-6-(1-methylindol-3-yl)-3,4-dihydroazocin-2-amine
CID 145075080

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine (CID 166477949) is 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine is COc1c(N)nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc1-c1cn(C)c2ccccc12.
What is the InChIKey of 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is CZJBAHIEKDIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-26-10-13(12-5-3-4-6-15(12)26)17-18(30-2)19(22)25-20(24-17)23-11-7-8-14(21)16(9-11)27(28)29/h3-10H,1-2H3,(H3,22,23,24,25).
What are the key properties of 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine?
2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 408.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).