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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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).