4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C17H18N6O3S — CID 22535223

IUPAC4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(NC4CCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H18N6O3S/c1-26-11-6-7-12-13(8-11)27-17(21-12)22-16-14(23(24)25)15(18-9-19-16)20-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,18,19,20,21,22)
InChIKeyZZRBQWWLCZMUJX-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.10
Rot. Bonds6

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

4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22535223) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22535223
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(NC4CCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H18N6O3S/c1-26-11-6-7-12-13(8-11)27-17(21-12)22-16-14(23(24)25)15(18-9-19-16)20-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,18,19,20,21,22)
InChIKeyZZRBQWWLCZMUJX-UHFFFAOYSA-N
XLogP4.10
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.10
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

N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529067
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22535237

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22535223) is 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(NC4CCCC4)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZZRBQWWLCZMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-26-11-6-7-12-13(8-11)27-17(21-12)22-16-14(23(24)25)15(18-9-19-16)20-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 386.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22535223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).