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

C14H12N6O3S — CID 22531668

IUPAC6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N6O3S/c1-23-10-4-2-9(3-5-10)18-12-11(20(21)22)13(17-8-16-12)19-14-15-6-7-24-14/h2-8H,1H3,(H2,15,16,17,18,19)
InChIKeyBTFTWAORVWBASS-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.34
Rot. Bonds6

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

6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 22531668) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID22531668
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC Name6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N6O3S/c1-23-10-4-2-9(3-5-10)18-12-11(20(21)22)13(17-8-16-12)19-14-15-6-7-24-14/h2-8H,1H3,(H2,15,16,17,18,19)
InChIKeyBTFTWAORVWBASS-UHFFFAOYSA-N
XLogP3.34
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527101
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
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-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 22531668) is 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is BTFTWAORVWBASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-23-10-4-2-9(3-5-10)18-12-11(20(21)22)13(17-8-16-12)19-14-15-6-7-24-14/h2-8H,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 344.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22531668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).