(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile

C21H18N6S — CID 11296470

IUPAC(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(N)cc2)n1
InChIInChI=1S/C21H18N6S/c22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h1-8,10,12,26H,9,11,23H2,(H,24,25,27)/b20-16+
InChIKeyCPNVYKFYEFEQKU-CAPFRKAQSA-N
MW386.48 g/mol
LogP4.12
Rot. Bonds5

About (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile

(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile (PubChem CID 11296470) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
PubChem CID11296470
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(N)cc2)n1
InChIInChI=1S/C21H18N6S/c22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h1-8,10,12,26H,9,11,23H2,(H,24,25,27)/b20-16+
InChIKeyCPNVYKFYEFEQKU-CAPFRKAQSA-N
XLogP4.12
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile (CID 11296470) is (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(N)cc2)n1.
What is the InChIKey of (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
The InChIKey is CPNVYKFYEFEQKU-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H18N6S/c22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h1-8,10,12,26H,9,11,23H2,(H,24,25,27)/b20-16+.
What are the key properties of (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile?
(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile has a molecular weight of 386.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile is sourced from PubChem (CID 11296470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).