N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide

C17H16BrN5OS — CID 59468534

IUPACN-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
SMILESNCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H16BrN5OS/c18-15-6-5-14(25-15)13-7-9-21-17(23-13)22-12-3-1-11(2-4-12)16(24)20-10-8-19/h1-7,9H,8,10,19H2,(H,20,24)(H,21,22,23)
InChIKeyZMUQYTRIPKPJKC-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.40
Rot. Bonds6

About N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide

N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 59468534) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID59468534
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC NameN-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
SMILESNCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H16BrN5OS/c18-15-6-5-14(25-15)13-7-9-21-17(23-13)22-12-3-1-11(2-4-12)16(24)20-10-8-19/h1-7,9H,8,10,19H2,(H,20,24)(H,21,22,23)
InChIKeyZMUQYTRIPKPJKC-UHFFFAOYSA-N
XLogP3.40
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468393
4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 59468439
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(furan-2-ylmethyl)benzamide
CID 58716628
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
CID 59468398

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide (CID 59468534) is N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide is NCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZMUQYTRIPKPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c18-15-6-5-14(25-15)13-7-9-21-17(23-13)22-12-3-1-11(2-4-12)16(24)20-10-8-19/h1-7,9H,8,10,19H2,(H,20,24)(H,21,22,23).
What are the key properties of N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 418.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59468534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).