6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine

C16H20FN7O2 — CID 3428898

IUPAC6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20FN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-6-4-3-5-11(12)17/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyKROYYUJNZLDCKH-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.99
Rot. Bonds5

About 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine

6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3428898) has the molecular formula C16H20FN7O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3428898
Molecular FormulaC16H20FN7O2
Molecular Weight361.38 g/mol
Exact Mass361.17
IUPAC Name6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20FN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-6-4-3-5-11(12)17/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyKROYYUJNZLDCKH-UHFFFAOYSA-N
XLogP1.99
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.99
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

N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3392161
4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
CID 12817725
N4-(6-methylpyridin-2-yl)-5-nitropyrimidine-4,6-diamine
CID 2959214
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-N-methyl-6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3727069
N4-(3-fluorophenyl)-N2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine
CID 3732306
6-(2,6-dimethylmorpholin-4-yl)-N~2~-methyl-5-nitro-N~2~-phenylpyrimidine-2,4-diamine
CID 3734028
4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3773800

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine (CID 3428898) is 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine is CCN1CCN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is KROYYUJNZLDCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-6-4-3-5-11(12)17/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine?
6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 361.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3428898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).