4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

C12H14N6O2 — CID 23481243

IUPAC4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCN(C)c1ncnc(NCc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-17(2)12-10(18(19)20)11(15-8-16-12)14-7-9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyJHARTGGASUMXNH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.46
Rot. Bonds5

About 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481243) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481243
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCN(C)c1ncnc(NCc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-17(2)12-10(18(19)20)11(15-8-16-12)14-7-9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyJHARTGGASUMXNH-UHFFFAOYSA-N
XLogP1.46
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
4-N,4-N-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542727
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
6-morpholin-4-yl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481245
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 23481243) is 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is CN(C)c1ncnc(NCc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is JHARTGGASUMXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-17(2)12-10(18(19)20)11(15-8-16-12)14-7-9-4-3-5-13-6-9/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 274.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).