6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C28H27N7S — CID 19139612

IUPAC6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27N7S/c29-24-26(33-28-32-22-13-7-8-14-23(22)36-28)30-19-31-27(24)35-17-15-34(16-18-35)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18,29H2,(H,30,31,32,33)
InChIKeyXEYRMASTLIYHAX-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.32
Rot. Bonds6

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

6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19139612) has the molecular formula C28H27N7S and a molecular weight of 493.64 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
PubChem CID19139612
Molecular FormulaC28H27N7S
Molecular Weight493.64 g/mol
Exact Mass493.20
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27N7S/c29-24-26(33-28-32-22-13-7-8-14-23(22)36-28)30-19-31-27(24)35-17-15-34(16-18-35)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18,29H2,(H,30,31,32,33)
InChIKeyXEYRMASTLIYHAX-UHFFFAOYSA-N
XLogP5.32
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 19139612) is 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is Nc1c(Nc2nc3ccccc3s2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
The InChIKey is XEYRMASTLIYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7S/c29-24-26(33-28-32-22-13-7-8-14-23(22)36-28)30-19-31-27(24)35-17-15-34(16-18-35)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18,29H2,(H,30,31,32,33).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?
6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 493.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-4-N-(1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).