4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

C16H14Cl3N3 — CID 87781271

IUPAC4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC=CCC1CN(c2ccc(Cl)cc2Cl)c2nc(C)nc(Cl)c21
InChIInChI=1S/C16H14Cl3N3/c1-3-4-10-8-22(13-6-5-11(17)7-12(13)18)16-14(10)15(19)20-9(2)21-16/h3,5-7,10H,1,4,8H2,2H3
InChIKeyHJXNYBIGPBTNOV-UHFFFAOYSA-N
MW354.67 g/mol
LogP5.56
Rot. Bonds3

About 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 87781271) has the molecular formula C16H14Cl3N3 and a molecular weight of 354.67 g/mol. Its IUPAC name is 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID87781271
Molecular FormulaC16H14Cl3N3
Molecular Weight354.67 g/mol
Exact Mass353.03
IUPAC Name4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC=CCC1CN(c2ccc(Cl)cc2Cl)c2nc(C)nc(Cl)c21
InChIInChI=1S/C16H14Cl3N3/c1-3-4-10-8-22(13-6-5-11(17)7-12(13)18)16-14(10)15(19)20-9(2)21-16/h3,5-7,10H,1,4,8H2,2H3
InChIKeyHJXNYBIGPBTNOV-UHFFFAOYSA-N
XLogP5.56
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 91470795
3-[7-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]propan-1-amine
CID 69463214
7-(2,4-dichlorophenyl)-4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 10199452
7-(2,4-dichlorophenyl)-4-(1,3-diethoxypropan-2-yloxy)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 10224294
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 175512322
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(2-chloro-4-fluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686018
4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene
CID 143002899
3,5-dichloro-1-prop-2-enyl-2,3-dihydro-1H-indene
CID 143002894
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 87781271) is 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is C=CCC1CN(c2ccc(Cl)cc2Cl)c2nc(C)nc(Cl)c21.
What is the InChIKey of 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is HJXNYBIGPBTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3/c1-3-4-10-8-22(13-6-5-11(17)7-12(13)18)16-14(10)15(19)20-9(2)21-16/h3,5-7,10H,1,4,8H2,2H3.
What are the key properties of 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 354.67 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87781271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).