ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C15H13ClN4O2 — CID 140987853

IUPACethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(Nc3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C15H13ClN4O2/c1-2-22-14(21)12-6-9-8-17-15(20-13(9)19-12)18-11-5-3-4-10(16)7-11/h3-8H,2H2,1H3,(H2,17,18,19,20)
InChIKeyFGTAXPUGUXHEID-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 140987853) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID140987853
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Nameethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(Nc3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C15H13ClN4O2/c1-2-22-14(21)12-6-9-8-17-15(20-13(9)19-12)18-11-5-3-4-10(16)7-11/h3-8H,2H2,1H3,(H2,17,18,19,20)
InChIKeyFGTAXPUGUXHEID-UHFFFAOYSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
ethyl N-[6-(3-chloroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570397
ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
ethyl 4-(quinazolin-2-ylamino)-1H-pyrrole-2-carboxylate
CID 168990724
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 140987853) is ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2cnc(Nc3cccc(Cl)c3)nc2[nH]1.
What is the InChIKey of ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FGTAXPUGUXHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-2-22-14(21)12-6-9-8-17-15(20-13(9)19-12)18-11-5-3-4-10(16)7-11/h3-8H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 316.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 140987853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).