ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate

C14H14ClN3O2 — CID 89416676

IUPACethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)nc1Nc1ccccc1
InChIInChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-9(2)16-14(15)18-12(11)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyRRVKYMBDAYIJGX-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate

ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate (PubChem CID 89416676) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
PubChem CID89416676
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Nameethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)nc1Nc1ccccc1
InChIInChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-9(2)16-14(15)18-12(11)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyRRVKYMBDAYIJGX-UHFFFAOYSA-N
XLogP3.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
ethyl 2-anilino-4-methyl-1,3-selenazole-5-carboxylate
CID 135084017
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
2-amino-4-anilino-6-methylpyrimidine-5-carboxylic acid
CID 150188567
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
CID 15394812
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 101042049
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate (CID 89416676) is ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Cl)nc1Nc1ccccc1.
What is the InChIKey of ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate?
The InChIKey is RRVKYMBDAYIJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-9(2)16-14(15)18-12(11)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate?
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate has a molecular weight of 291.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 89416676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).