1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine

C16H22N6O3 — CID 175886045

IUPAC1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])c(-c2ncccn2)c1N
InChIInChI=1S/C16H22N6O3/c1-20(2)8-9-21(3)11-10-12(25-4)14(17)13(15(11)22(23)24)16-18-6-5-7-19-16/h5-7,10H,8-9,17H2,1-4H3
InChIKeyPXZNIRJGPVCBQB-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.64
Rot. Bonds7

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine (PubChem CID 175886045) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine
PubChem CID175886045
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])c(-c2ncccn2)c1N
InChIInChI=1S/C16H22N6O3/c1-20(2)8-9-21(3)11-10-12(25-4)14(17)13(15(11)22(23)24)16-18-6-5-7-19-16/h5-7,10H,8-9,17H2,1-4H3
InChIKeyPXZNIRJGPVCBQB-UHFFFAOYSA-N
XLogP1.64
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
CID 140851194
N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 146478952
N,N,N'-trimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 133356104
1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 145449390
N'-(2-methoxy-3-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine
CID 138561550
4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 167100524
[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
CID 155631253
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine (CID 175886045) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])c(-c2ncccn2)c1N.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine?
The InChIKey is PXZNIRJGPVCBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-20(2)8-9-21(3)11-10-12(25-4)14(17)13(15(11)22(23)24)16-18-6-5-7-19-16/h5-7,10H,8-9,17H2,1-4H3.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine?
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine has a molecular weight of 346.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 175886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).