1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

C13H20Cl2N2O2 — CID 174622744

IUPAC1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESCC1(C)CN(C(=O)C(Cl)Cl)C2(C)CCC(C=O)N2C1
InChIInChI=1S/C13H20Cl2N2O2/c1-12(2)7-16-9(6-18)4-5-13(16,3)17(8-12)11(19)10(14)15/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyDVFSHIXNWISAFO-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.04
Rot. Bonds2

About 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (PubChem CID 174622744) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
PubChem CID174622744
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESCC1(C)CN(C(=O)C(Cl)Cl)C2(C)CCC(C=O)N2C1
InChIInChI=1S/C13H20Cl2N2O2/c1-12(2)7-16-9(6-18)4-5-13(16,3)17(8-12)11(19)10(14)15/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyDVFSHIXNWISAFO-UHFFFAOYSA-N
XLogP2.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(2-ethyl-2,5-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 23043343
2,2-dichloro-1-(2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 11492198
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
2,2-dichloro-1-(5-ethoxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 150486044
2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318
2,2-dichloro-1-(2-ethyl-2-methyl-1,3-oxazolidin-3-yl)ethanone
CID 12906840
2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone
CID 57158208
1-(3-cyclopentyl-2-methylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256212
2-cyclohexyl-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 170787386
1-(3,3-dimethylazetidin-1-yl)cyclobutane-1-carboxylic acid
CID 81166804
1-(1-ethylcyclopropanecarbonyl)pyrrolidine-2-carbaldehyde
CID 88907638
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (CID 174622744) is 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is CC1(C)CN(C(=O)C(Cl)Cl)C2(C)CCC(C=O)N2C1.
What is the InChIKey of 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The InChIKey is DVFSHIXNWISAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2/c1-12(2)7-16-9(6-18)4-5-13(16,3)17(8-12)11(19)10(14)15/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde has a molecular weight of 307.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloroacetyl)-3,3,8a-trimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 174622744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).