N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C18H22FN3O3S — CID 137276080

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N(C)CCOc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C18H22FN3O3S/c1-12-13(17(24)21-18(20-12)26-3)8-9-16(23)22(2)10-11-25-15-7-5-4-6-14(15)19/h4-7H,8-11H2,1-3H3,(H,20,21,24)
InChIKeyMQEJAVLEKNBSED-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.41
Rot. Bonds8

About N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137276080) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137276080
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N(C)CCOc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C18H22FN3O3S/c1-12-13(17(24)21-18(20-12)26-3)8-9-16(23)22(2)10-11-25-15-7-5-4-6-14(15)19/h4-7H,8-11H2,1-3H3,(H,20,21,24)
InChIKeyMQEJAVLEKNBSED-UHFFFAOYSA-N
XLogP2.41
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 137267579
N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 137276081
3-(2-aminophenyl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 120608378
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dipropylpropanamide
CID 137309553
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-fluorophenoxy)propyl]propanamide
CID 135901538
5-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 54875239
6-[2-(2-fluorophenoxy)ethyl-methylamino]-6-oxohexanoic acid
CID 60952825
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137281158
N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 137294296
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 31666101
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137287411
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137276080) is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N(C)CCOc2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is MQEJAVLEKNBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-12-13(17(24)21-18(20-12)26-3)8-9-16(23)22(2)10-11-25-15-7-5-4-6-14(15)19/h4-7H,8-11H2,1-3H3,(H,20,21,24).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137276080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).