N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C19H16ClN3O3S — CID 135410963

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C19H16ClN3O3S/c1-12-10-17(24)23-19(21-12)27-11-18(25)22-14-4-8-16(9-5-14)26-15-6-2-13(20)3-7-15/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyZUEMNPRILMWAIX-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.25
Rot. Bonds6

About N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135410963) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135410963
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C19H16ClN3O3S/c1-12-10-17(24)23-19(21-12)27-11-18(25)22-14-4-8-16(9-5-14)26-15-6-2-13(20)3-7-15/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyZUEMNPRILMWAIX-UHFFFAOYSA-N
XLogP4.25
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135410963) is N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZUEMNPRILMWAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-12-10-17(24)23-19(21-12)27-11-18(25)22-14-4-8-16(9-5-14)26-15-6-2-13(20)3-7-15/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 401.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135410963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).