4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

C19H23N7O3S — CID 22526078

IUPAC4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H23N7O3S/c1-29-13-5-6-14-15(11-13)30-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyMJKHYBQWHRSRBK-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.64
Rot. Bonds8

About 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22526078) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID22526078
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H23N7O3S/c1-29-13-5-6-14-15(11-13)30-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyMJKHYBQWHRSRBK-UHFFFAOYSA-N
XLogP3.64
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.64
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

4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535223
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-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535221
6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22535237
ethyl 1-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494339

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (CID 22526078) is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(NCCN4CCCCC4)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is MJKHYBQWHRSRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-29-13-5-6-14-15(11-13)30-19(23-14)24-18-16(26(27)28)17(21-12-22-18)20-7-10-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 429.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).