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

C14H12N6O2S — CID 22526939

IUPAC4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O2S/c1-19(10-5-3-2-4-6-10)13-11(20(21)22)12(16-9-17-13)18-14-15-7-8-23-14/h2-9H,1H3,(H,15,16,17,18)
InChIKeyDYFFXCPWLOQPIU-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.35
Rot. Bonds5

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

4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 22526939) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID22526939
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O2S/c1-19(10-5-3-2-4-6-10)13-11(20(21)22)12(16-9-17-13)18-14-15-7-8-23-14/h2-9H,1H3,(H,15,16,17,18)
InChIKeyDYFFXCPWLOQPIU-UHFFFAOYSA-N
XLogP3.35
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.35
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,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
6-N-naphthalen-1-yl-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22527520
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
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-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 22526939) is 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is CN(c1ccccc1)c1ncnc(Nc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is DYFFXCPWLOQPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c1-19(10-5-3-2-4-6-10)13-11(20(21)22)12(16-9-17-13)18-14-15-7-8-23-14/h2-9H,1H3,(H,15,16,17,18).
What are the key properties of 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 328.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).