methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate

C17H20N4O2 — CID 82635947

IUPACmethyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H20N4O2/c1-20-8-10-21(11-9-20)17-18-14(13-6-4-3-5-7-13)12-15(19-17)16(22)23-2/h3-7,12H,8-11H2,1-2H3
InChIKeyJDWNYVCGIVBPOH-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate

methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate (PubChem CID 82635947) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate
PubChem CID82635947
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H20N4O2/c1-20-8-10-21(11-9-20)17-18-14(13-6-4-3-5-7-13)12-15(19-17)16(22)23-2/h3-7,12H,8-11H2,1-2H3
InChIKeyJDWNYVCGIVBPOH-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
methyl 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
CID 162458558
N-cyclopropyl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112932936
N-benzyl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936341
4-[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936248
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936397
N-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936368
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936399
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122357159
2-[2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112936358
N-(2,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936417
methyl 6-hydroxy-4-(4-methylpiperazin-1-yl)quinoline-2-carboxylate
CID 142582046

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate (CID 82635947) is methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate is COC(=O)c1cc(-c2ccccc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate?
The InChIKey is JDWNYVCGIVBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20-8-10-21(11-9-20)17-18-14(13-6-4-3-5-7-13)12-15(19-17)16(22)23-2/h3-7,12H,8-11H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate?
methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate is sourced from PubChem (CID 82635947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).