ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate

C14H20Cl2N4O2 — CID 129179204

IUPACethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(Cl)c1CC[C@H]1CN(C)CCN1
InChIInChI=1S/C14H20Cl2N4O2/c1-3-22-13(21)11-10(12(15)19-14(16)18-11)5-4-9-8-20(2)7-6-17-9/h9,17H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyDLXQFNVXMXDNCN-VIFPVBQESA-N
MW347.25 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate

ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate (PubChem CID 129179204) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate
PubChem CID129179204
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC Nameethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(Cl)c1CC[C@H]1CN(C)CCN1
InChIInChI=1S/C14H20Cl2N4O2/c1-3-22-13(21)11-10(12(15)19-14(16)18-11)5-4-9-8-20(2)7-6-17-9/h9,17H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyDLXQFNVXMXDNCN-VIFPVBQESA-N
XLogP1.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate (CID 129179204) is ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc(Cl)c1CC[C@H]1CN(C)CCN1.
What is the InChIKey of ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate?
The InChIKey is DLXQFNVXMXDNCN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20Cl2N4O2/c1-3-22-13(21)11-10(12(15)19-14(16)18-11)5-4-9-8-20(2)7-6-17-9/h9,17H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate?
ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-5-[2-[(2S)-4-methylpiperazin-2-yl]ethyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 129179204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).