7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane

C15H16ClN3O — CID 91284509

IUPAC7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
SMILESCC.O=C1Cc2c(Cl)ncnc2N1Cc1ccccc1
InChIInChI=1S/C13H10ClN3O.C2H6/c14-12-10-6-11(18)17(13(10)16-8-15-12)7-9-4-2-1-3-5-9;1-2/h1-5,8H,6-7H2;1-2H3
InChIKeyBZWZODYRBWZZNL-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.25
Rot. Bonds2

About 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane

7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane (PubChem CID 91284509) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane.

Molecular Properties

Compound Name7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
PubChem CID91284509
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
SMILESCC.O=C1Cc2c(Cl)ncnc2N1Cc1ccccc1
InChIInChI=1S/C13H10ClN3O.C2H6/c14-12-10-6-11(18)17(13(10)16-8-15-12)7-9-4-2-1-3-5-9;1-2/h1-5,8H,6-7H2;1-2H3
InChIKeyBZWZODYRBWZZNL-UHFFFAOYSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 148961154
1-benzyl-2-methylpyrimidine-4,6-dione
CID 58806166
1-benzyl-3-ethyl-1,3-diazinane-2,4,6-trione
CID 68636226
tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 157303397
1-benzyl-7-methyl-3H-indol-2-one
CID 100995763
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
CID 143373161
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
(5R)-4-chloro-8-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 178042811
1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
CID 23008694
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The IUPAC name of 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane (CID 91284509) is 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane.
What is the SMILES notation for 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The canonical SMILES for 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane is CC.O=C1Cc2c(Cl)ncnc2N1Cc1ccccc1.
What is the InChIKey of 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The InChIKey is BZWZODYRBWZZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O.C2H6/c14-12-10-6-11(18)17(13(10)16-8-15-12)7-9-4-2-1-3-5-9;1-2/h1-5,8H,6-7H2;1-2H3.
What are the key properties of 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane has a molecular weight of 289.77 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane is sourced from PubChem (CID 91284509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).