4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C17H13F3N6O3 — CID 22538256

IUPAC4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C17H13F3N6O3/c1-10-2-7-13(21-8-10)25-16-14(26(27)28)15(22-9-23-16)24-11-3-5-12(6-4-11)29-17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25)
InChIKeyKFRWLVZZBBVLCQ-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.47
Rot. Bonds6

About 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 22538256) has the molecular formula C17H13F3N6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID22538256
Molecular FormulaC17H13F3N6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])nc1
InChIInChI=1S/C17H13F3N6O3/c1-10-2-7-13(21-8-10)25-16-14(26(27)28)15(22-9-23-16)24-11-3-5-12(6-4-11)29-17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25)
InChIKeyKFRWLVZZBBVLCQ-UHFFFAOYSA-N
XLogP4.47
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.47
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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Related Compounds

6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533762
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
6-hydrazinyl-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22534751
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314
4-N-cyclopentyl-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538262
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 22538256) is 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])nc1.
What is the InChIKey of 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is KFRWLVZZBBVLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O3/c1-10-2-7-13(21-8-10)25-16-14(26(27)28)15(22-9-23-16)24-11-3-5-12(6-4-11)29-17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 406.32 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 22538256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).