ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C15H12ClN3O2 — CID 71598975

IUPACethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccccc3Cl)c12
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-7-17-14-12(10)13(18-8-19-14)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyDVLHGHVDTRDVGA-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.45
Rot. Bonds3

About ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71598975) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71598975
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Nameethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccccc3Cl)c12
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-7-17-14-12(10)13(18-8-19-14)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyDVLHGHVDTRDVGA-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate
CID 67125220
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71598975) is ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccccc3Cl)c12.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DVLHGHVDTRDVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-2-21-15(20)10-7-17-14-12(10)13(18-8-19-14)9-5-3-4-6-11(9)16/h3-8H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71598975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).