N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C22H28N4O2S — CID 50927455

IUPACN-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CCC(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-5-25(17-9-7-6-8-10-17)19(27)14-29-22-24-18-13-16(4)23-20(18)21(28)26(22)12-11-15(2)3/h6-10,13,15,23H,5,11-12,14H2,1-4H3
InChIKeyHLSLBSRGZZIFAK-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.22
Rot. Bonds8

About N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 50927455) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID50927455
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CCC(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-5-25(17-9-7-6-8-10-17)19(27)14-29-22-24-18-13-16(4)23-20(18)21(28)26(22)12-11-15(2)3/h6-10,13,15,23H,5,11-12,14H2,1-4H3
InChIKeyHLSLBSRGZZIFAK-UHFFFAOYSA-N
XLogP4.22
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
N-methyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927489
N-butyl-N-methyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927461
2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 51364141
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-ethyl-2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927134
N-[(3,4-dimethylphenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50929398
N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369842
N-butyl-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 50927533
N-(3-cyanophenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927497
N-butyl-N-ethyl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927392
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 50927455) is N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is CCN(C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CCC(C)C)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HLSLBSRGZZIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-5-25(17-9-7-6-8-10-17)19(27)14-29-22-24-18-13-16(4)23-20(18)21(28)26(22)12-11-15(2)3/h6-10,13,15,23H,5,11-12,14H2,1-4H3.
What are the key properties of N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 412.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 50927455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).