1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C18H19ClN4OS — CID 175343204

IUPAC1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1CCCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C18H19ClN4OS/c1-22-8-2-3-14(22)13-9-12(19)5-4-11(13)10-23-15-6-7-20-16(15)17(24)21-18(23)25/h4-7,9,14,20H,2-3,8,10H2,1H3,(H,21,24,25)
InChIKeyUDNKURXPXYQXHT-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.86
Rot. Bonds3

About 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 175343204) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID175343204
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1CCCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C18H19ClN4OS/c1-22-8-2-3-14(22)13-9-12(19)5-4-11(13)10-23-15-6-7-20-16(15)17(24)21-18(23)25/h4-7,9,14,20H,2-3,8,10H2,1H3,(H,21,24,25)
InChIKeyUDNKURXPXYQXHT-UHFFFAOYSA-N
XLogP3.86
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947988
3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 174234956
1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947951
2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid
CID 174235026
3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid
CID 174235035
1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170959666
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 121362424
1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 175988935
1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545779
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 175343204) is 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is CN1CCCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.
What is the InChIKey of 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is UDNKURXPXYQXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-22-8-2-3-14(22)13-9-12(19)5-4-11(13)10-23-15-6-7-20-16(15)17(24)21-18(23)25/h4-7,9,14,20H,2-3,8,10H2,1H3,(H,21,24,25).
What are the key properties of 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 374.90 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175343204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).