6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline

C20H14N4O3 — CID 133305837

IUPAC6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline
SMILESCc1cc(Oc2ccc3ncccc3c2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H14N4O3/c1-13-10-19(27-17-7-8-18-14(12-17)5-3-9-21-18)23-20(22-13)15-4-2-6-16(11-15)24(25)26/h2-12H,1H3
InChIKeyMEZYJYPKECYWNC-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.70
Rot. Bonds4

About 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline

6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline (PubChem CID 133305837) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline
PubChem CID133305837
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline
SMILESCc1cc(Oc2ccc3ncccc3c2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H14N4O3/c1-13-10-19(27-17-7-8-18-14(12-17)5-3-9-21-18)23-20(22-13)15-4-2-6-16(11-15)24(25)26/h2-12H,1H3
InChIKeyMEZYJYPKECYWNC-UHFFFAOYSA-N
XLogP4.70
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.70
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-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 133301707
6-[(5-nitro-2-pyridinyl)oxy]quinoline
CID 47082227
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
4-methyl-6-quinolin-7-yloxypyrimidin-2-amine
CID 107315905
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
6-quinolin-6-yloxypyridin-2-amine
CID 45139860
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160
14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 177313117
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
CID 133307674

Frequently Asked Questions

What is the IUPAC name of 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline (CID 133305837) is 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline is Cc1cc(Oc2ccc3ncccc3c2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline?
The InChIKey is MEZYJYPKECYWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c1-13-10-19(27-17-7-8-18-14(12-17)5-3-9-21-18)23-20(22-13)15-4-2-6-16(11-15)24(25)26/h2-12H,1H3.
What are the key properties of 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline?
6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline has a molecular weight of 358.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 133305837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).