2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one

C13H18ClN3O — CID 87631727

IUPAC2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCN1C(=O)C(C)(C)c2cnc(Cl)nc21
InChIInChI=1S/C13H18ClN3O/c1-4-5-6-7-17-10-9(8-15-12(14)16-10)13(2,3)11(17)18/h8H,4-7H2,1-3H3
InChIKeyCJUBEWDQHHIXPJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.94
Rot. Bonds4

About 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one

2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 87631727) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID87631727
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCN1C(=O)C(C)(C)c2cnc(Cl)nc21
InChIInChI=1S/C13H18ClN3O/c1-4-5-6-7-17-10-9(8-15-12(14)16-10)13(2,3)11(17)18/h8H,4-7H2,1-3H3
InChIKeyCJUBEWDQHHIXPJ-UHFFFAOYSA-N
XLogP2.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-chloropyrrolo[3,2-d]pyrimidine
CID 123957394
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
CID 102412122
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
1-butyl-1'-pentylspiro[2H-pyrrolo[2,3-b]pyridine-3,3'-indole]-2'-one
CID 122231208
(7S)-2-chloro-7-ethyl-8-methyl-5,7-dihydropteridin-6-one
CID 146195195
7,7,9,9-tetramethyl-3-octyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 11267711
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
CID 90368268
(2R)-4-butyl-N-(3-chlorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102702
1-ethyl-7,7-dimethyl-5-pentyl-2-(2-phenylethyl)pyrrolo[2,3-f]benzimidazol-6-one
CID 59300787
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one (CID 87631727) is 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one is CCCCCN1C(=O)C(C)(C)c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CJUBEWDQHHIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-4-5-6-7-17-10-9(8-15-12(14)16-10)13(2,3)11(17)18/h8H,4-7H2,1-3H3.
What are the key properties of 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one?
2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 267.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 87631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).