2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile

C18H15N7S — CID 10269964

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2cnc[nH]2)n1)c1nc2ccccc2s1
InChIInChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25)
InChIKeyZXQRSRUXXGBKRC-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.12
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 10269964) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID10269964
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2cnc[nH]2)n1)c1nc2ccccc2s1
InChIInChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25)
InChIKeyZXQRSRUXXGBKRC-UHFFFAOYSA-N
XLogP3.12
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
Benzothiazol-2-yl-[2-(1H-imidazol-4-yl)-ethyl]-amine
CID 11776592
N-(3-(1H-imidazol-1-yl)propyl)benzo[d]thiazol-2-amine
CID 6539203
8-(1,3-benzothiazol-2-ylsulfanyl)-9-butyl-9H-purin-6-amine
CID 11850830
4-(1H-benzimidazol-2-ylsulfanyl)-6-ethylthieno[2,3-d]pyrimidine
CID 932018
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile
CID 46703462
2-(Benzo[d]thiazol-2-yl)-2-(2-(methylamino)pyrimidin-4-yl)acetonitrile
CID 9814292
2-(1H-imidazol-5-ylmethyl)-1,3-benzothiazole
CID 9964472
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
CID 11444688
4-(1H-imidazol-2-yl)-N,N-dimethylthieno[3,2-d]pyrimidin-2-amine
CID 44449598
2-ethyl-4-(1H-imidazol-2-yl)thieno[3,2-d]pyrimidine
CID 44449706
N-(3-(benzo[d]thiazol-2-yl)phenyl)-9H-purin-6-amine
CID 44565016

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 10269964) is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCc2cnc[nH]2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is ZXQRSRUXXGBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 10269964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).