6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine

C22H25N7O3 — CID 3827949

IUPAC6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H25N7O3/c1-32-18-9-5-8-17(14-18)24-22-25-20(23)19(29(30)31)21(26-22)28-12-10-27(11-13-28)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,23,24,25,26)
InChIKeyOBZWXWMBUGEJLR-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.04
Rot. Bonds7

About 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine

6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3827949) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3827949
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H25N7O3/c1-32-18-9-5-8-17(14-18)24-22-25-20(23)19(29(30)31)21(26-22)28-12-10-27(11-13-28)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,23,24,25,26)
InChIKeyOBZWXWMBUGEJLR-UHFFFAOYSA-N
XLogP3.04
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.04
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

6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
CID 114043819
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 3460003
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3494968
6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (CID 3827949) is 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is OBZWXWMBUGEJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-32-18-9-5-8-17(14-18)24-22-25-20(23)19(29(30)31)21(26-22)28-12-10-27(11-13-28)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H3,23,24,25,26).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 435.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3827949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).