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

C16H8Cl3F3N6O2 — CID 22534207

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl3F3N6O2/c17-8-1-2-11(9(18)4-8)26-14-12(28(29)30)15(25-6-24-14)27-13-10(19)3-7(5-23-13)16(20,21)22/h1-6H,(H2,23,24,25,26,27)
InChIKeyKVICLDDUCVOBSO-UHFFFAOYSA-N
MW479.63 g/mol
LogP6.25
Rot. Bonds5

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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22534207) has the molecular formula C16H8Cl3F3N6O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22534207
Molecular FormulaC16H8Cl3F3N6O2
Molecular Weight479.63 g/mol
Exact Mass477.97
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl3F3N6O2/c17-8-1-2-11(9(18)4-8)26-14-12(28(29)30)15(25-6-24-14)27-13-10(19)3-7(5-23-13)16(20,21)22/h1-6H,(H2,23,24,25,26,27)
InChIKeyKVICLDDUCVOBSO-UHFFFAOYSA-N
XLogP6.25
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 56.25
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

6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 23495222
6-(2-tert-butylhydrazinyl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22534157
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22534207) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KVICLDDUCVOBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3F3N6O2/c17-8-1-2-11(9(18)4-8)26-14-12(28(29)30)15(25-6-24-14)27-13-10(19)3-7(5-23-13)16(20,21)22/h1-6H,(H2,23,24,25,26,27).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 479.63 g/mol, XLogP of 6.25, 5 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-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22534207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).