6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C16H18N6O3S — CID 22526524

IUPAC6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2nc3c(C)cccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O3S/c1-10-5-3-6-11-12(10)20-16(26-11)21-15-13(22(23)24)14(18-9-19-15)17-7-4-8-25-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyUVLXUBOTHVNJMO-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.49
Rot. Bonds8

About 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22526524) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22526524
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2nc3c(C)cccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O3S/c1-10-5-3-6-11-12(10)20-16(26-11)21-15-13(22(23)24)14(18-9-19-15)17-7-4-8-25-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyUVLXUBOTHVNJMO-UHFFFAOYSA-N
XLogP3.49
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23485730
6-N-(3,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23484884
4-methyl-N-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 22534352
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527544
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22534348
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534405
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22534342

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22526524) is 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is COCCCNc1ncnc(Nc2nc3c(C)cccc3s2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is UVLXUBOTHVNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-10-5-3-6-11-12(10)20-16(26-11)21-15-13(22(23)24)14(18-9-19-15)17-7-4-8-25-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 374.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22526524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).