N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C19H21FN4O2S — CID 51364009

IUPACN,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S/c1-4-23(5-2)16(25)11-27-19-22-15-10-12(3)21-17(15)18(26)24(19)14-8-6-13(20)7-9-14/h6-10,21H,4-5,11H2,1-3H3
InChIKeyGFRYUZPTSQBTHZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.12
Rot. Bonds6

About N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51364009) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID51364009
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC NameN,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S/c1-4-23(5-2)16(25)11-27-19-22-15-10-12(3)21-17(15)18(26)24(19)14-8-6-13(20)7-9-14/h6-10,21H,4-5,11H2,1-3H3
InChIKeyGFRYUZPTSQBTHZ-UHFFFAOYSA-N
XLogP3.12
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 51364020
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 51364053
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
CID 95182484
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
N-ethyl-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927236
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 51364157
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 51364009) is N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GFRYUZPTSQBTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-4-23(5-2)16(25)11-27-19-22-15-10-12(3)21-17(15)18(26)24(19)14-8-6-13(20)7-9-14/h6-10,21H,4-5,11H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 388.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51364009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).