N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride

C18H15Cl2N5S — CID 22402364

IUPACN-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride
SMILESCl.Clc1ccc(CNc2nc(-n3ccnc3)ncc2-c2cccs2)cc1
InChIInChI=1S/C18H14ClN5S.ClH/c19-14-5-3-13(4-6-14)10-21-17-15(16-2-1-9-25-16)11-22-18(23-17)24-8-7-20-12-24;/h1-9,11-12H,10H2,(H,21,22,23);1H
InChIKeyIGEJHYGQHBAQEU-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.08
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride

N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride (PubChem CID 22402364) has the molecular formula C18H15Cl2N5S and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride
PubChem CID22402364
Molecular FormulaC18H15Cl2N5S
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride
SMILESCl.Clc1ccc(CNc2nc(-n3ccnc3)ncc2-c2cccs2)cc1
InChIInChI=1S/C18H14ClN5S.ClH/c19-14-5-3-13(4-6-14)10-21-17-15(16-2-1-9-25-16)11-22-18(23-17)24-8-7-20-12-24;/h1-9,11-12H,10H2,(H,21,22,23);1H
InChIKeyIGEJHYGQHBAQEU-UHFFFAOYSA-N
XLogP5.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride (CID 22402364) is N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride is Cl.Clc1ccc(CNc2nc(-n3ccnc3)ncc2-c2cccs2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride?
The InChIKey is IGEJHYGQHBAQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5S.ClH/c19-14-5-3-13(4-6-14)10-21-17-15(16-2-1-9-25-16)11-22-18(23-17)24-8-7-20-12-24;/h1-9,11-12H,10H2,(H,21,22,23);1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride?
N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride has a molecular weight of 404.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 22402364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).