N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C18H21F2N3O4S — CID 135717650

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc(OC(F)F)c(OC)c2)n1
InChIInChI=1S/C18H21F2N3O4S/c1-3-4-12-8-15(24)23-18(22-12)28-10-16(25)21-9-11-5-6-13(27-17(19)20)14(7-11)26-2/h5-8,17H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyXFMHQPBMEWUNIQ-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.74
Rot. Bonds10

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135717650) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135717650
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc(OC(F)F)c(OC)c2)n1
InChIInChI=1S/C18H21F2N3O4S/c1-3-4-12-8-15(24)23-18(22-12)28-10-16(25)21-9-11-5-6-13(27-17(19)20)14(7-11)26-2/h5-8,17H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyXFMHQPBMEWUNIQ-UHFFFAOYSA-N
XLogP2.74
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135600159
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135794521
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 9200898
2-methoxy-N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135794468
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132443
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 9261479
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8809313
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570299
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574661
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135717650) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc(OC(F)F)c(OC)c2)n1.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is XFMHQPBMEWUNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-3-4-12-8-15(24)23-18(22-12)28-10-16(25)21-9-11-5-6-13(27-17(19)20)14(7-11)26-2/h5-8,17H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 413.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).