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

C16H21N7O3 — CID 3355543

IUPAC2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H21N7O3/c1-21-7-9-22(10-8-21)15-13(23(24)25)14(17)19-16(20-15)18-11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H3,17,18,19,20)
InChIKeyMWDJLURDGUQRSC-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.47
Rot. Bonds5

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

2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3355543) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3355543
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H21N7O3/c1-21-7-9-22(10-8-21)15-13(23(24)25)14(17)19-16(20-15)18-11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H3,17,18,19,20)
InChIKeyMWDJLURDGUQRSC-UHFFFAOYSA-N
XLogP1.47
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3355543) is 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is MWDJLURDGUQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-21-7-9-22(10-8-21)15-13(23(24)25)14(17)19-16(20-15)18-11-3-5-12(26-2)6-4-11/h3-6H,7-10H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 359.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3355543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).