4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine

C14H11N7S — CID 177371272

IUPAC4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cn[nH]c2-c2nc3ccccc3s2)n1
InChIInChI=1S/C14H11N7S/c15-14-16-6-5-11(20-14)18-9-7-17-21-12(9)13-19-8-3-1-2-4-10(8)22-13/h1-7H,(H,17,21)(H3,15,16,18,20)
InChIKeyNMBSIPIBKKNZNV-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.80
Rot. Bonds3

About 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine

4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 177371272) has the molecular formula C14H11N7S and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID177371272
Molecular FormulaC14H11N7S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cn[nH]c2-c2nc3ccccc3s2)n1
InChIInChI=1S/C14H11N7S/c15-14-16-6-5-11(20-14)18-9-7-17-21-12(9)13-19-8-3-1-2-4-10(8)22-13/h1-7H,(H,17,21)(H3,15,16,18,20)
InChIKeyNMBSIPIBKKNZNV-UHFFFAOYSA-N
XLogP2.80
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine (CID 177371272) is 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2cn[nH]c2-c2nc3ccccc3s2)n1.
What is the InChIKey of 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is NMBSIPIBKKNZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7S/c15-14-16-6-5-11(20-14)18-9-7-17-21-12(9)13-19-8-3-1-2-4-10(8)22-13/h1-7H,(H,17,21)(H3,15,16,18,20).
What are the key properties of 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine?
4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 309.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 177371272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).