N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide

C21H18ClFN4OS — CID 53142305

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(N2CCc3ccccc3C2)n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN4OS/c22-17-11-16(5-6-18(17)23)25-20(28)13-29-21-24-9-7-19(26-21)27-10-8-14-3-1-2-4-15(14)12-27/h1-7,9,11H,8,10,12-13H2,(H,25,28)
InChIKeyGXXQLCPNHOZSAJ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.56
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 53142305) has the molecular formula C21H18ClFN4OS and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID53142305
Molecular FormulaC21H18ClFN4OS
Molecular Weight428.92 g/mol
Exact Mass428.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(N2CCc3ccccc3C2)n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN4OS/c22-17-11-16(5-6-18(17)23)25-20(28)13-29-21-24-9-7-19(26-21)27-10-8-14-3-1-2-4-15(14)12-27/h1-7,9,11H,8,10,12-13H2,(H,25,28)
InChIKeyGXXQLCPNHOZSAJ-UHFFFAOYSA-N
XLogP4.56
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 53142296
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
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CID 109213897
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
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CID 1141799
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N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
CID 16891754
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
N-(3,4-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide (CID 53142305) is N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(N2CCc3ccccc3C2)n1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is GXXQLCPNHOZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4OS/c22-17-11-16(5-6-18(17)23)25-20(28)13-29-21-24-9-7-19(26-21)27-10-8-14-3-1-2-4-15(14)12-27/h1-7,9,11H,8,10,12-13H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 428.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 53142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).