3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C18H24N6O3 — CID 10270615

IUPAC3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc(NCC(C)(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H24N6O3/c1-11-6-7-12(17(25)19-5)8-13(11)23-16-14(24(26)27)15(21-10-22-16)20-9-18(2,3)4/h6-8,10H,9H2,1-5H3,(H,19,25)(H2,20,21,22,23)
InChIKeyAOXDYZRBOFGXEM-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.25
Rot. Bonds6

About 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 10270615) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID10270615
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc(NCC(C)(C)C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H24N6O3/c1-11-6-7-12(17(25)19-5)8-13(11)23-16-14(24(26)27)15(21-10-22-16)20-9-18(2,3)4/h6-8,10H,9H2,1-5H3,(H,19,25)(H2,20,21,22,23)
InChIKeyAOXDYZRBOFGXEM-UHFFFAOYSA-N
XLogP3.25
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(2,2-dimethylpropylamino)-N,4-dimethylbenzamide
CID 61325560
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928535
3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928536
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 158163698
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-(methylamino)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;dichloromethane;3-[[6-(2,2-dimethylpropylamino)-2-(methylamino)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 158660235
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 10270615) is 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnc(NCC(C)(C)C)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is AOXDYZRBOFGXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-11-6-7-12(17(25)19-5)8-13(11)23-16-14(24(26)27)15(21-10-22-16)20-9-18(2,3)4/h6-8,10H,9H2,1-5H3,(H,19,25)(H2,20,21,22,23).
What are the key properties of 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 10270615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).