ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate

C21H26ClN3O2 — CID 70260274

IUPACethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(-c2ccc(Cl)cc2)nc1NC1CCCCC1
InChIInChI=1S/C21H26ClN3O2/c1-3-17-18(21(26)27-4-2)20(23-16-8-6-5-7-9-16)25-19(24-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyMYFPZBAEBLARAE-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.28
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate (PubChem CID 70260274) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate
PubChem CID70260274
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nameethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(-c2ccc(Cl)cc2)nc1NC1CCCCC1
InChIInChI=1S/C21H26ClN3O2/c1-3-17-18(21(26)27-4-2)20(23-16-8-6-5-7-9-16)25-19(24-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyMYFPZBAEBLARAE-UHFFFAOYSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate (CID 70260274) is ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(-c2ccc(Cl)cc2)nc1NC1CCCCC1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate?
The InChIKey is MYFPZBAEBLARAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-17-18(21(26)27-4-2)20(23-16-8-6-5-7-9-16)25-19(24-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 70260274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).