1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole

C20H17ClN4O3 — CID 23481841

IUPAC1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
SMILESCc1cc(Oc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C20H17ClN4O3/c1-12-9-15(10-13(2)17(12)21)28-20-18(25(26)27)19(22-11-23-20)24-8-7-14-5-3-4-6-16(14)24/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXQIRKXYYSZILOY-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.14
Rot. Bonds4

About 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole

1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole (PubChem CID 23481841) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
PubChem CID23481841
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
SMILESCc1cc(Oc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C20H17ClN4O3/c1-12-9-15(10-13(2)17(12)21)28-20-18(25(26)27)19(22-11-23-20)24-8-7-14-5-3-4-6-16(14)24/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXQIRKXYYSZILOY-UHFFFAOYSA-N
XLogP5.14
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chloro-3,5-dimethylphenoxy)-6-(2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 22543307
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
4-(2,3-dihydroindol-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 22543342
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481791
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481676
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The IUPAC name of 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole (CID 23481841) is 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole is Cc1cc(Oc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The InChIKey is XQIRKXYYSZILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-9-15(10-13(2)17(12)21)28-20-18(25(26)27)19(22-11-23-20)24-8-7-14-5-3-4-6-16(14)24/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole has a molecular weight of 396.83 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole is sourced from PubChem (CID 23481841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).