3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H20ClN3O2S — CID 110278251

IUPAC3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H20ClN3O2S/c1-4-12(3)23-18(25)17-15(9-11(2)21-17)22-19(23)26-10-16(24)13-5-7-14(20)8-6-13/h5-9,12,21H,4,10H2,1-3H3
InChIKeyFEBRJCUVGBWRDX-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.63
Rot. Bonds6

About 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 110278251) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID110278251
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H20ClN3O2S/c1-4-12(3)23-18(25)17-15(9-11(2)21-17)22-19(23)26-10-16(24)13-5-7-14(20)8-6-13/h5-9,12,21H,4,10H2,1-3H3
InChIKeyFEBRJCUVGBWRDX-UHFFFAOYSA-N
XLogP4.63
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
CID 95182484
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 95182503
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
2-[(3-butan-2-yl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 50927655
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
N-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475
N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182670
N-(4-bromo-2-fluorophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182558
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 95182661
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
CID 95182478

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 110278251) is 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCC(C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is FEBRJCUVGBWRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-4-12(3)23-18(25)17-15(9-11(2)21-17)22-19(23)26-10-16(24)13-5-7-14(20)8-6-13/h5-9,12,21H,4,10H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 389.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 110278251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).