ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate

C17H22N6O2S — CID 108773540

IUPACethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCN(c2cc(C)ncn2)CC1
InChIInChI=1S/C17H22N6O2S/c1-4-25-16(24)13-10-18-17(26-3)21-15(13)23-7-5-22(6-8-23)14-9-12(2)19-11-20-14/h9-11H,4-8H2,1-3H3
InChIKeyZQKITBYOYRSQQZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108773540) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108773540
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Nameethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCN(c2cc(C)ncn2)CC1
InChIInChI=1S/C17H22N6O2S/c1-4-25-16(24)13-10-18-17(26-3)21-15(13)23-7-5-22(6-8-23)14-9-12(2)19-11-20-14/h9-11H,4-8H2,1-3H3
InChIKeyZQKITBYOYRSQQZ-UHFFFAOYSA-N
XLogP1.80
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 108773540) is ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCN(c2cc(C)ncn2)CC1.
What is the InChIKey of ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is ZQKITBYOYRSQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-4-25-16(24)13-10-18-17(26-3)21-15(13)23-7-5-22(6-8-23)14-9-12(2)19-11-20-14/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108773540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).