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

C16H11ClF3N7O2 — CID 22527201

IUPAC4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N7O2/c1-8-3-2-4-21-12(8)25-14-11(27(28)29)15(24-7-23-14)26-13-10(17)5-9(6-22-13)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24,25,26)
InChIKeyHDEAMUAVSHFLNZ-UHFFFAOYSA-N
MW425.76 g/mol
LogP4.64
Rot. Bonds5

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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22527201) has the molecular formula C16H11ClF3N7O2 and a molecular weight of 425.76 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22527201
Molecular FormulaC16H11ClF3N7O2
Molecular Weight425.76 g/mol
Exact Mass425.06
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N7O2/c1-8-3-2-4-21-12(8)25-14-11(27(28)29)15(24-7-23-14)26-13-10(17)5-9(6-22-13)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24,25,26)
InChIKeyHDEAMUAVSHFLNZ-UHFFFAOYSA-N
XLogP4.64
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.76
LogP ≤ 54.64
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 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 22527201) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is Cc1cccnc1Nc1ncnc(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-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HDEAMUAVSHFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N7O2/c1-8-3-2-4-21-12(8)25-14-11(27(28)29)15(24-7-23-14)26-13-10(17)5-9(6-22-13)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24,25,26).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 425.76 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22527201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).