methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate

C12H15N5O2 — CID 110404220

IUPACmethyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1
InChIInChI=1S/C12H15N5O2/c1-9-7-10(8-13)15-11(14-9)16-3-5-17(6-4-16)12(18)19-2/h7H,3-6H2,1-2H3
InChIKeyLWAXJQQAFAUVQT-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.55
Rot. Bonds1

About methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate

methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 110404220) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID110404220
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Namemethyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1
InChIInChI=1S/C12H15N5O2/c1-9-7-10(8-13)15-11(14-9)16-3-5-17(6-4-16)12(18)19-2/h7H,3-6H2,1-2H3
InChIKeyLWAXJQQAFAUVQT-UHFFFAOYSA-N
XLogP0.55
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate (CID 110404220) is methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1.
What is the InChIKey of methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is LWAXJQQAFAUVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9-7-10(8-13)15-11(14-9)16-3-5-17(6-4-16)12(18)19-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate?
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 110404220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).