N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

C18H21FN4O3S — CID 135528108

IUPACN-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4O3S/c1-3-4-14-9-15(24)22-18(21-14)27-11-17(26)23(2)10-16(25)20-13-7-5-12(19)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyISSRAQMWJRQIPX-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.05
Rot. Bonds8

About N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 135528108) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID135528108
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC NameN-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN4O3S/c1-3-4-14-9-15(24)22-18(21-14)27-11-17(26)23(2)10-16(25)20-13-7-5-12(19)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyISSRAQMWJRQIPX-UHFFFAOYSA-N
XLogP2.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-{[ethyl(4-Fluorophenyl)amino]methyl}-N,2-Dimethyl-5-Oxo-5h-[1,3]thiazolo[3,2-A]pyrimidine-3-Carboxamide
CID 118017587
6-[[ethyl-(4-Fluorophenyl)amino]methyl]-2,3-Dihydro-1~{h}-Cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-One
CID 118017713
3,4-dimethyl-2-methylimino-N-phenyl-1,3-thiazole-5-carboxamide
CID 2440663
N-methyl-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-phenylacetamide
CID 135460600
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(6-oxo-4-propyl-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135532255
2-(diethylamino)-2-oxoethyl N'-cyano-N-(2-fluorophenyl)carbamimidothioate
CID 660825
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009384
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 118010095
3-acetyl-7-[[ethyl(4-fluorophenyl)amino]methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118011037
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017591
3-cyclopropyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017702

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (CID 135528108) is N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is ISSRAQMWJRQIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-3-4-14-9-15(24)22-18(21-14)27-11-17(26)23(2)10-16(25)20-13-7-5-12(19)6-8-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,21,22,24).
What are the key properties of N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 392.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 135528108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).