2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine

C26H26ClN3O3S — CID 69314122

IUPAC2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-30(2)13-14-32-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)34-4)25(33-23)18-7-10-21(27)24(15-18)31-3/h5-12,15-16H,13-14H2,1-4H3
InChIKeyNICLFGKWXCTVFV-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.39
Rot. Bonds9

About 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 69314122) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID69314122
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-30(2)13-14-32-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)34-4)25(33-23)18-7-10-21(27)24(15-18)31-3/h5-12,15-16H,13-14H2,1-4H3
InChIKeyNICLFGKWXCTVFV-UHFFFAOYSA-N
XLogP6.39
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine (CID 69314122) is 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine is COc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(SC)n2)ccc1Cl.
What is the InChIKey of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is NICLFGKWXCTVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-30(2)13-14-32-19-8-5-17(6-9-19)23-16-20(22-11-12-28-26(29-22)34-4)25(33-23)18-7-10-21(27)24(15-18)31-3/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 496.03 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chloro-3-methoxyphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 69314122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).