6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

C21H23N5O5 — CID 23480164

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5/c1-29-16-7-5-4-6-15(16)25-21-19(26(27)28)20(23-13-24-21)22-11-10-14-8-9-17(30-2)18(12-14)31-3/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHXGPQYMBOKVPEJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.81
Rot. Bonds10

About 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480164) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480164
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O5/c1-29-16-7-5-4-6-15(16)25-21-19(26(27)28)20(23-13-24-21)22-11-10-14-8-9-17(30-2)18(12-14)31-3/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyHXGPQYMBOKVPEJ-UHFFFAOYSA-N
XLogP3.81
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.81
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-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480153
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480210
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23480164) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccccc1Nc1ncnc(NCCc2ccc(OC)c(OC)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HXGPQYMBOKVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-29-16-7-5-4-6-15(16)25-21-19(26(27)28)20(23-13-24-21)22-11-10-14-8-9-17(30-2)18(12-14)31-3/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 425.45 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).