methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate

C17H20N4O2 — CID 94800587

IUPACmethyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncccn3)[C@H](C)C2)cc1
InChIInChI=1S/C17H20N4O2/c1-13-12-20(10-11-21(13)17-18-8-3-9-19-17)15-6-4-14(5-7-15)16(22)23-2/h3-9,13H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyYQRNTRKBTUNHMJ-CYBMUJFWSA-N
MW312.37 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate

methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate (PubChem CID 94800587) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
PubChem CID94800587
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namemethyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3ncccn3)[C@H](C)C2)cc1
InChIInChI=1S/C17H20N4O2/c1-13-12-20(10-11-21(13)17-18-8-3-9-19-17)15-6-4-14(5-7-15)16(22)23-2/h3-9,13H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyYQRNTRKBTUNHMJ-CYBMUJFWSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
CID 95595698
ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 54167175
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
CID 120899411
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate (CID 94800587) is methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3ncccn3)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The InChIKey is YQRNTRKBTUNHMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-12-20(10-11-21(13)17-18-8-3-9-19-17)15-6-4-14(5-7-15)16(22)23-2/h3-9,13H,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate is sourced from PubChem (CID 94800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).