N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide

C27H32ClN5O3S — CID 18470548

IUPACN-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN5O3S/c1-20(34)31-12-13-33-18-23(15-21-16-29-19-30-17-21)26(36)32-27(33)37-14-6-4-2-3-5-7-25(35)22-8-10-24(28)11-9-22/h8-11,16-19H,2-7,12-15H2,1H3,(H,31,34)
InChIKeyOMOGWTFNWXGMQQ-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.73
Rot. Bonds15

About N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide

N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide (PubChem CID 18470548) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide
PubChem CID18470548
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC NameN-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN5O3S/c1-20(34)31-12-13-33-18-23(15-21-16-29-19-30-17-21)26(36)32-27(33)37-14-6-4-2-3-5-7-25(35)22-8-10-24(28)11-9-22/h8-11,16-19H,2-7,12-15H2,1H3,(H,31,34)
InChIKeyOMOGWTFNWXGMQQ-UHFFFAOYSA-N
XLogP4.73
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide 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 N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide (CID 18470548) is N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide is CC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is OMOGWTFNWXGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-20(34)31-12-13-33-18-23(15-21-16-29-19-30-17-21)26(36)32-27(33)37-14-6-4-2-3-5-7-25(35)22-8-10-24(28)11-9-22/h8-11,16-19H,2-7,12-15H2,1H3,(H,31,34).
What are the key properties of N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide?
N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 542.11 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 18470548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).