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

C19H20BrN5OS — CID 59468393

IUPACN-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
SMILESNCCCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C19H20BrN5OS/c20-17-8-7-16(27-17)15-9-12-23-19(25-15)24-14-5-3-13(4-6-14)18(26)22-11-2-1-10-21/h3-9,12H,1-2,10-11,21H2,(H,22,26)(H,23,24,25)
InChIKeyBPFVHCCBQJHBRZ-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.18
Rot. Bonds8

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

N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 59468393) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID59468393
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC NameN-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
SMILESNCCCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C19H20BrN5OS/c20-17-8-7-16(27-17)15-9-12-23-19(25-15)24-14-5-3-13(4-6-14)18(26)22-11-2-1-10-21/h3-9,12H,1-2,10-11,21H2,(H,22,26)(H,23,24,25)
InChIKeyBPFVHCCBQJHBRZ-UHFFFAOYSA-N
XLogP4.18
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468534
4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 59468439
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
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
2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312120
[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
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312095

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide (CID 59468393) is N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide is NCCCCNC(=O)c1ccc(Nc2nccc(-c3ccc(Br)s3)n2)cc1.
What is the InChIKey of N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BPFVHCCBQJHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c20-17-8-7-16(27-17)15-9-12-23-19(25-15)24-14-5-3-13(4-6-14)18(26)22-11-2-1-10-21/h3-9,12H,1-2,10-11,21H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide?
N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 446.37 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59468393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).