4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

C12H16N6O2S — CID 23491748

IUPAC4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2S/c1-3-4-6-17(2)11-9(18(19)20)10(14-8-15-11)16-12-13-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14,15,16)
InChIKeyFHYHVUGFNVIBNA-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.82
Rot. Bonds7

About 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 23491748) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID23491748
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2S/c1-3-4-6-17(2)11-9(18(19)20)10(14-8-15-11)16-12-13-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14,15,16)
InChIKeyFHYHVUGFNVIBNA-UHFFFAOYSA-N
XLogP2.82
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-butyl-4-N-methyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19139796
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491739
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 23491748) is 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is CCCCN(C)c1ncnc(Nc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is FHYHVUGFNVIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-3-4-6-17(2)11-9(18(19)20)10(14-8-15-11)16-12-13-5-7-21-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14,15,16).
What are the key properties of 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 308.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23491748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).