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

C17H23N7O3 — CID 3807312

IUPAC6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyRDMRTPARSVXUNP-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.86
Rot. Bonds6

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

6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3807312) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3807312
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyRDMRTPARSVXUNP-UHFFFAOYSA-N
XLogP1.86
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 44433472
N-(4-methoxyphenyl)-5-nitropyridin-2-amine
CID 2848906
N-(4-methoxyphenyl)-5-piperidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 757617
2-[[4-Amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
CID 3294594
2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3336201
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3541811
4-N-(2-methoxyphenyl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3618391
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3786263
N4-(2,5-dimethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3824882
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489
4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3937798

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (CID 3807312) is 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is RDMRTPARSVXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 373.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3807312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).