4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

C11H8ClF3N6O2 — CID 23487051

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8ClF3N6O2/c1-16-9-7(21(22)23)10(19-4-18-9)20-8-6(12)2-5(3-17-8)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyVEPQVLIYAPWQPV-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.24
Rot. Bonds4

About 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487051) has the molecular formula C11H8ClF3N6O2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487051
Molecular FormulaC11H8ClF3N6O2
Molecular Weight348.67 g/mol
Exact Mass348.03
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8ClF3N6O2/c1-16-9-7(21(22)23)10(19-4-18-9)20-8-6(12)2-5(3-17-8)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyVEPQVLIYAPWQPV-UHFFFAOYSA-N
XLogP3.24
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 23495222
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545293
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23487051) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is VEPQVLIYAPWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N6O2/c1-16-9-7(21(22)23)10(19-4-18-9)20-8-6(12)2-5(3-17-8)11(13,14)15/h2-4H,1H3,(H2,16,17,18,19,20).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 348.67 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).