2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C23H25ClFN5OS — CID 4994744

IUPAC2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H25ClFN5OS/c1-29(2)12-13-30(15-17-6-4-3-5-7-17)21-14-20(24)27-23(28-21)32-16-22(31)26-19-10-8-18(25)9-11-19/h3-11,14H,12-13,15-16H2,1-2H3,(H,26,31)
InChIKeyRPRVCZCMLJBYBR-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.57
Rot. Bonds10

About 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 4994744) has the molecular formula C23H25ClFN5OS and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID4994744
Molecular FormulaC23H25ClFN5OS
Molecular Weight474.01 g/mol
Exact Mass473.15
IUPAC Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H25ClFN5OS/c1-29(2)12-13-30(15-17-6-4-3-5-7-17)21-14-20(24)27-23(28-21)32-16-22(31)26-19-10-8-18(25)9-11-19/h3-11,14H,12-13,15-16H2,1-2H3,(H,26,31)
InChIKeyRPRVCZCMLJBYBR-UHFFFAOYSA-N
XLogP4.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 4994744) is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is CN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is RPRVCZCMLJBYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5OS/c1-29(2)12-13-30(15-17-6-4-3-5-7-17)21-14-20(24)27-23(28-21)32-16-22(31)26-19-10-8-18(25)9-11-19/h3-11,14H,12-13,15-16H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 474.01 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4994744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).