2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole

C14H14N4S — CID 16662414

IUPAC2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1
InChIInChI=1S/C14H14N4S/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18/h8-10H,2-3,6-7H2,1H3
InChIKeyDHNANQOTJBIEIG-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.24
Rot. Bonds1

About 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole

2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole (PubChem CID 16662414) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
PubChem CID16662414
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1
InChIInChI=1S/C14H14N4S/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18/h8-10H,2-3,6-7H2,1H3
InChIKeyDHNANQOTJBIEIG-UHFFFAOYSA-N
XLogP2.24
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-Methyl-4-thiazolyl)ethynyl]pyrimidine
CID 11600877
N,N-diethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
CID 16662331
2-(2-Methylpyrrolidin-1-yl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidine
CID 16662936
2-Methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
CID 16662937
2-Methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
CID 16662938
2-Methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole
CID 16663131
4-[2-(2-Tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
CID 16663134
2-Cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidine
CID 16663138
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyrimidin-2-amine
CID 57823031
Dimethialium
CID 161140
4-[2-[2-(2,5-Dihydropyrrol-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium
CID 57823002
2-Methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazol-3-ium
CID 57823003

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole (CID 16662414) is 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole?
The InChIKey is DHNANQOTJBIEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-11-17-13(10-19-11)5-4-12-8-15-14(16-9-12)18-6-2-3-7-18/h8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole?
2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole has a molecular weight of 270.36 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 16662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).