4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

C11H14F3N5O2 — CID 80789522

IUPAC4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N5O2/c1-2-15-9-8(19(20)21)10(17-6-16-9)18(7-3-4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyDSGYBGUTNGITOF-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.35
Rot. Bonds6

About 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (PubChem CID 80789522) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
PubChem CID80789522
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F3N5O2/c1-2-15-9-8(19(20)21)10(17-6-16-9)18(7-3-4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyDSGYBGUTNGITOF-UHFFFAOYSA-N
XLogP2.35
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (CID 80789522) is 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is CCNc1ncnc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The InChIKey is DSGYBGUTNGITOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c1-2-15-9-8(19(20)21)10(17-6-16-9)18(7-3-4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine has a molecular weight of 305.26 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80789522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).