1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone

C15H11Cl2N3O — CID 146171822

IUPAC1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)c1cc2c(Cl)nc(Cl)nc2n1Cc1ccccc1
InChIInChI=1S/C15H11Cl2N3O/c1-9(21)12-7-11-13(16)18-15(17)19-14(11)20(12)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyCJWZYGFETBTABI-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.99
Rot. Bonds3

About 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone

1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone (PubChem CID 146171822) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
PubChem CID146171822
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)c1cc2c(Cl)nc(Cl)nc2n1Cc1ccccc1
InChIInChI=1S/C15H11Cl2N3O/c1-9(21)12-7-11-13(16)18-15(17)19-14(11)20(12)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyCJWZYGFETBTABI-UHFFFAOYSA-N
XLogP3.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
CID 146187684
6-acetyl-1,3-dibenzylpyrimidine-2,4-dione
CID 131848742
1-(1-benzyl-5-propan-2-ylpyrrol-2-yl)ethanone
CID 158790319
7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 129216122
1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
CID 139467477
2,4-dichloro-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidine
CID 164900032
6-benzyl-N,N,12-trimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4911231
1-(1-benzyl-2-chloro-6-methylindol-3-yl)ethanone
CID 82269669
6-benzyl-12-methyl-5-(pyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4903860
1-(1-benzyl-4-methoxy-7,8-dihydro-6H-cyclopenta[g]indol-2-yl)ethanone
CID 11336158
1-benzyl-4,5-dichloropyrrole-2-carbonyl chloride
CID 121014546
6-benzyl-N-(2-chlorophenyl)-10-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84819011

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone (CID 146171822) is 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone is CC(=O)c1cc2c(Cl)nc(Cl)nc2n1Cc1ccccc1.
What is the InChIKey of 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone?
The InChIKey is CJWZYGFETBTABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c1-9(21)12-7-11-13(16)18-15(17)19-14(11)20(12)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone?
1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone has a molecular weight of 320.18 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 146171822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).