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

C18H20N6O2S — CID 52948124

IUPAC4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCCCCC2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C18H20N6O2S/c25-24(26)15-10-19-18(22-12-5-3-1-2-4-6-12)23-17(15)21-13-7-8-14-16(9-13)27-11-20-14/h7-12H,1-6H2,(H2,19,21,22,23)
InChIKeyHKTSWBVSVIDTCP-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.87
Rot. Bonds5

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

4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine (PubChem CID 52948124) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine
PubChem CID52948124
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCCCCC2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C18H20N6O2S/c25-24(26)15-10-19-18(22-12-5-3-1-2-4-6-12)23-17(15)21-13-7-8-14-16(9-13)27-11-20-14/h7-12H,1-6H2,(H2,19,21,22,23)
InChIKeyHKTSWBVSVIDTCP-UHFFFAOYSA-N
XLogP4.87
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine (CID 52948124) is 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NC2CCCCCC2)nc1Nc1ccc2ncsc2c1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is HKTSWBVSVIDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c25-24(26)15-10-19-18(22-12-5-3-1-2-4-6-12)23-17(15)21-13-7-8-14-16(9-13)27-11-20-14/h7-12H,1-6H2,(H2,19,21,22,23).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 384.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-2-N-cycloheptyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52948124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).