N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C18H17BrN4OS — CID 11718648

IUPACN-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Br)cc3)s2)n1
InChIInChI=1S/C18H17BrN4OS/c1-20-18-22-11-9-14(23-18)15-6-7-16(25-15)17(24)21-10-8-12-2-4-13(19)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyGMHIHHJFPKGLTE-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.98
Rot. Bonds6

About N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11718648) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11718648
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC NameN-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Br)cc3)s2)n1
InChIInChI=1S/C18H17BrN4OS/c1-20-18-22-11-9-14(23-18)15-6-7-16(25-15)17(24)21-10-8-12-2-4-13(19)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyGMHIHHJFPKGLTE-UHFFFAOYSA-N
XLogP3.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 143117582
N-[2-(2-methoxyphenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857102
5-[2-(methylamino)pyrimidin-4-yl]-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 59857216
N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 11501248
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857154
5-[2-(methylamino)pyrimidin-4-yl]-N-quinolin-2-ylthiophene-2-carboxamide
CID 59857162
N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857239
N-[2-(4-ethoxyphenyl)ethyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11638903
N-(4-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857041
4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]thiophen-2-yl]pyridine-2-carboxamide
CID 59856937
N-[2-(2-chloro-4-methylphenyl)ethyl]-5-[4-(methylamino)-1,3,5-triazin-2-yl]thiophene-2-carboxamide
CID 143117514
5-(azidomethyl)-N-[2-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 134163067

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11718648) is N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NCCc3ccc(Br)cc3)s2)n1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is GMHIHHJFPKGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-20-18-22-11-9-14(23-18)15-6-7-16(25-15)17(24)21-10-8-12-2-4-13(19)5-3-12/h2-7,9,11H,8,10H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).