4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide

C18H16Br2N4OS — CID 58775370

IUPAC4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
SMILESCCc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16Br2N4OS/c1-3-12-9(2)22-18(14-8-13(19)15(20)26-14)24-17(12)23-11-6-4-10(5-7-11)16(21)25/h4-8H,3H2,1-2H3,(H2,21,25)(H,22,23,24)
InChIKeyUIVSBJMJYHTATQ-UHFFFAOYSA-N
MW496.23 g/mol
LogP5.44
Rot. Bonds5

About 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide

4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide (PubChem CID 58775370) has the molecular formula C18H16Br2N4OS and a molecular weight of 496.23 g/mol. Its IUPAC name is 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
PubChem CID58775370
Molecular FormulaC18H16Br2N4OS
Molecular Weight496.23 g/mol
Exact Mass493.94
IUPAC Name4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
SMILESCCc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16Br2N4OS/c1-3-12-9(2)22-18(14-8-13(19)15(20)26-14)24-17(12)23-11-6-4-10(5-7-11)16(21)25/h4-8H,3H2,1-2H3,(H2,21,25)(H,22,23,24)
InChIKeyUIVSBJMJYHTATQ-UHFFFAOYSA-N
XLogP5.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.23
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331873
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]hydrazine
CID 62252598
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid
CID 58775572
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-(4-bromo-5-chlorothiophen-2-yl)-N,5-diethyl-6-methylpyrimidin-4-amine
CID 102843763
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
[2-(4,5-dibromothiophen-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
CID 102844249
2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
CID 102843946
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide (CID 58775370) is 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide is CCc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide?
The InChIKey is UIVSBJMJYHTATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N4OS/c1-3-12-9(2)22-18(14-8-13(19)15(20)26-14)24-17(12)23-11-6-4-10(5-7-11)16(21)25/h4-8H,3H2,1-2H3,(H2,21,25)(H,22,23,24).
What are the key properties of 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide?
4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide has a molecular weight of 496.23 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 58775370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).