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

C18H21N7O2S — CID 22526031

IUPAC4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H21N7O2S/c26-25(27)15-16(19-8-11-24-9-4-1-5-10-24)20-12-21-17(15)23-18-22-13-6-2-3-7-14(13)28-18/h2-3,6-7,12H,1,4-5,8-11H2,(H2,19,20,21,22,23)
InChIKeyDHVCGDDBZMCNHP-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.64
Rot. Bonds7

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

4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 22526031) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID22526031
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H21N7O2S/c26-25(27)15-16(19-8-11-24-9-4-1-5-10-24)20-12-21-17(15)23-18-22-13-6-2-3-7-14(13)28-18/h2-3,6-7,12H,1,4-5,8-11H2,(H2,19,20,21,22,23)
InChIKeyDHVCGDDBZMCNHP-UHFFFAOYSA-N
XLogP3.64
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.64
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-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526070
4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526069
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526083

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine (CID 22526031) is 4-N-(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-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is DHVCGDDBZMCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c26-25(27)15-16(19-8-11-24-9-4-1-5-10-24)20-12-21-17(15)23-18-22-13-6-2-3-7-14(13)28-18/h2-3,6-7,12H,1,4-5,8-11H2,(H2,19,20,21,22,23).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 399.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22526031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).