ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate

C14H21ClN4O2 — CID 118334590

IUPACethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(N2CCN(C)C[C@@H]2C)c1C
InChIInChI=1S/C14H21ClN4O2/c1-5-21-13(20)11-10(3)12(17-14(15)16-11)19-7-6-18(4)8-9(19)2/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyDSTAYZABJXVKRA-VIFPVBQESA-N
MW312.80 g/mol
LogP1.76
Rot. Bonds3

About ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate

ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate (PubChem CID 118334590) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate
PubChem CID118334590
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nameethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc(N2CCN(C)C[C@@H]2C)c1C
InChIInChI=1S/C14H21ClN4O2/c1-5-21-13(20)11-10(3)12(17-14(15)16-11)19-7-6-18(4)8-9(19)2/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyDSTAYZABJXVKRA-VIFPVBQESA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate (CID 118334590) is ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc(N2CCN(C)C[C@@H]2C)c1C.
What is the InChIKey of ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate?
The InChIKey is DSTAYZABJXVKRA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-5-21-13(20)11-10(3)12(17-14(15)16-11)19-7-6-18(4)8-9(19)2/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate?
ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118334590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).