N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C21H27N3O3S — CID 135952709

IUPACN-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)NCC3CCCCC3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-5-8-16(10-18)14-28-21-23-17(12-20(26)24-21)11-19(25)22-13-15-6-3-2-4-7-15/h5,8-10,12,15H,2-4,6-7,11,13-14H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCTVULHQXTZMIQG-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.31
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952709) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952709
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)NCC3CCCCC3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-5-8-16(10-18)14-28-21-23-17(12-20(26)24-21)11-19(25)22-13-15-6-3-2-4-7-15/h5,8-10,12,15H,2-4,6-7,11,13-14H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCTVULHQXTZMIQG-UHFFFAOYSA-N
XLogP3.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616868
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952709) is N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is COc1cccc(CSc2nc(CC(=O)NCC3CCCCC3)cc(=O)[nH]2)c1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is CTVULHQXTZMIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-18-9-5-8-16(10-18)14-28-21-23-17(12-20(26)24-21)11-19(25)22-13-15-6-3-2-4-7-15/h5,8-10,12,15H,2-4,6-7,11,13-14H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).