ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate

C21H28ClN5O2 — CID 19980356

IUPACethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCN2CCN(c3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C21H28ClN5O2/c1-4-29-20(28)19-15(2)24-21(25-16(19)3)23-9-10-26-11-13-27(14-12-26)18-7-5-17(22)6-8-18/h5-8H,4,9-14H2,1-3H3,(H,23,24,25)
InChIKeyANSLVVKZQXUIOX-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate

ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate (PubChem CID 19980356) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate
PubChem CID19980356
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Nameethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCN2CCN(c3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C21H28ClN5O2/c1-4-29-20(28)19-15(2)24-21(25-16(19)3)23-9-10-26-11-13-27(14-12-26)18-7-5-17(22)6-8-18/h5-8H,4,9-14H2,1-3H3,(H,23,24,25)
InChIKeyANSLVVKZQXUIOX-UHFFFAOYSA-N
XLogP3.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate (CID 19980356) is ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(NCCN2CCN(c3ccc(Cl)cc3)CC2)nc1C.
What is the InChIKey of ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is ANSLVVKZQXUIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-4-29-20(28)19-15(2)24-21(25-16(19)3)23-9-10-26-11-13-27(14-12-26)18-7-5-17(22)6-8-18/h5-8H,4,9-14H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate?
ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 19980356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).