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

C12H16N8O2S — CID 22526349

IUPAC4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N8O2S/c1-18-3-5-19(6-4-18)17-11-9(20(21)22)10(14-8-15-11)16-12-13-2-7-23-12/h2,7-8H,3-6H2,1H3,(H2,13,14,15,16,17)
InChIKeyHIPCFRNZXSRYBZ-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.16
Rot. Bonds5

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

4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 22526349) has the molecular formula C12H16N8O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID22526349
Molecular FormulaC12H16N8O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCN1CCN(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N8O2S/c1-18-3-5-19(6-4-18)17-11-9(20(21)22)10(14-8-15-11)16-12-13-2-7-23-12/h2,7-8H,3-6H2,1H3,(H2,13,14,15,16,17)
InChIKeyHIPCFRNZXSRYBZ-UHFFFAOYSA-N
XLogP1.16
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23478973
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23482643
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526399
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 22526349) is 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is CN1CCN(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is HIPCFRNZXSRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O2S/c1-18-3-5-19(6-4-18)17-11-9(20(21)22)10(14-8-15-11)16-12-13-2-7-23-12/h2,7-8H,3-6H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 336.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).