6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine

C9H12F3N5O2 — CID 104854465

IUPAC6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N5O2/c1-5(3-9(10,11)12)16-8-6(17(18)19)7(13-2)14-4-15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyMHGAAKQSIHGOPQ-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.18
Rot. Bonds5

About 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine (PubChem CID 104854465) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
PubChem CID104854465
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N5O2/c1-5(3-9(10,11)12)16-8-6(17(18)19)7(13-2)14-4-15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyMHGAAKQSIHGOPQ-UHFFFAOYSA-N
XLogP2.18
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 112726541
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine (CID 104854465) is 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine is CNc1ncnc(NC(C)CC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine?
The InChIKey is MHGAAKQSIHGOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c1-5(3-9(10,11)12)16-8-6(17(18)19)7(13-2)14-4-15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine has a molecular weight of 279.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 104854465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).