2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione

C26H28ClN3O4S — CID 90760294

IUPAC2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione
SMILESCOc1cc(C(CC(=O)c2ccc(OCCN(C)C)cc2)C(=O)c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C26H28ClN3O4S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23(31)16-20(18-7-10-21(27)24(15-18)33-3)25(32)22-11-12-28-26(29-22)35-4/h5-12,15,20H,13-14,16H2,1-4H3
InChIKeyBJEZNOGNJZWNFW-UHFFFAOYSA-N
MW514.05 g/mol
LogP5.04
Rot. Bonds12

About 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione

2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione (PubChem CID 90760294) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione
PubChem CID90760294
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione
SMILESCOc1cc(C(CC(=O)c2ccc(OCCN(C)C)cc2)C(=O)c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C26H28ClN3O4S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23(31)16-20(18-7-10-21(27)24(15-18)33-3)25(32)22-11-12-28-26(29-22)35-4/h5-12,15,20H,13-14,16H2,1-4H3
InChIKeyBJEZNOGNJZWNFW-UHFFFAOYSA-N
XLogP5.04
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione (CID 90760294) is 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione is COc1cc(C(CC(=O)c2ccc(OCCN(C)C)cc2)C(=O)c2ccnc(SC)n2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione?
The InChIKey is BJEZNOGNJZWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-30(2)13-14-34-19-8-5-17(6-9-19)23(31)16-20(18-7-10-21(27)24(15-18)33-3)25(32)22-11-12-28-26(29-22)35-4/h5-12,15,20H,13-14,16H2,1-4H3.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione?
2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione has a molecular weight of 514.05 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)butane-1,4-dione is sourced from PubChem (CID 90760294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).