4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine

C6H7F2N5O2 — CID 115409462

IUPAC4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F2N5O2/c7-3(8)1-10-6-4(13(14)15)5(9)11-2-12-6/h2-3H,1H2,(H3,9,10,11,12)
InChIKeyBHLVNQFXOBYJCM-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.64
Rot. Bonds4

About 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 115409462) has the molecular formula C6H7F2N5O2 and a molecular weight of 219.15 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID115409462
Molecular FormulaC6H7F2N5O2
Molecular Weight219.15 g/mol
Exact Mass219.06
IUPAC Name4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H7F2N5O2/c7-3(8)1-10-6-4(13(14)15)5(9)11-2-12-6/h2-3H,1H2,(H3,9,10,11,12)
InChIKeyBHLVNQFXOBYJCM-UHFFFAOYSA-N
XLogP0.64
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.64
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

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine (CID 115409462) is 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NCC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BHLVNQFXOBYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N5O2/c7-3(8)1-10-6-4(13(14)15)5(9)11-2-12-6/h2-3H,1H2,(H3,9,10,11,12).
What are the key properties of 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 219.15 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 115409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).