N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

C15H13BrFN3S — CID 175760042

IUPACN-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(F)cc2c(CCNc3ccncn3)c(Br)sc12
InChIInChI=1S/C15H13BrFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20)
InChIKeyYYALIMFGCHYEGP-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.56
Rot. Bonds4

About N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 175760042) has the molecular formula C15H13BrFN3S and a molecular weight of 366.26 g/mol. Its IUPAC name is N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
PubChem CID175760042
Molecular FormulaC15H13BrFN3S
Molecular Weight366.26 g/mol
Exact Mass365.00
IUPAC NameN-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(F)cc2c(CCNc3ccncn3)c(Br)sc12
InChIInChI=1S/C15H13BrFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20)
InChIKeyYYALIMFGCHYEGP-UHFFFAOYSA-N
XLogP4.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 175760020
N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 175760045
6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 175793586
N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine
CID 175793572
N-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]formamide
CID 150413254
6-chloro-N-[2-(7-chloro-5-fluoro-2-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
CID 150715184
N-methyl-N'-pyrimidin-4-ylethane-1,2-diamine
CID 62658944
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
2-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-1H-indole-6-carboxylic acid
CID 135380143
5-[2-ethoxy-3-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one
CID 135380141
2-[2-ethoxy-5-fluoro-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 165174446
5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one
CID 150109960

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (CID 175760042) is N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(F)cc2c(CCNc3ccncn3)c(Br)sc12.
What is the InChIKey of N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is YYALIMFGCHYEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S/c1-9-6-10(17)7-12-11(15(16)21-14(9)12)2-5-19-13-3-4-18-8-20-13/h3-4,6-8H,2,5H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?
N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 366.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175760042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).