2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine

C17H15FN6O2S — CID 133477345

IUPAC2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN6O2S/c18-10-6-4-9(5-7-10)16-22-14-11(2-1-3-13(14)27-16)21-17-20-8-12(24(25)26)15(19)23-17/h4-8,11H,1-3H2,(H3,19,20,21,23)
InChIKeyIOWCMTCCRMWUNX-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.72
Rot. Bonds4

About 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine

2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133477345) has the molecular formula C17H15FN6O2S and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID133477345
Molecular FormulaC17H15FN6O2S
Molecular Weight386.41 g/mol
Exact Mass386.10
IUPAC Name2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN6O2S/c18-10-6-4-9(5-7-10)16-22-14-11(2-1-3-13(14)27-16)21-17-20-8-12(24(25)26)15(19)23-17/h4-8,11H,1-3H2,(H3,19,20,21,23)
InChIKeyIOWCMTCCRMWUNX-UHFFFAOYSA-N
XLogP3.72
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.72
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 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine (CID 133477345) is 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NC2CCCc3sc(-c4ccc(F)cc4)nc32)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is IOWCMTCCRMWUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2S/c18-10-6-4-9(5-7-10)16-22-14-11(2-1-3-13(14)27-16)21-17-20-8-12(24(25)26)15(19)23-17/h4-8,11H,1-3H2,(H3,19,20,21,23).
What are the key properties of 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine?
2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 386.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133477345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).