prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

C28H30N4O4 — CID 42743347

IUPACprop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2OCC)CC1
InChIInChI=1S/C28H30N4O4/c1-4-19-36-28(34)24-20(3)29-26(21-11-7-6-8-12-21)30-25(24)27(33)32-17-15-31(16-18-32)22-13-9-10-14-23(22)35-5-2/h4,6-14H,1,5,15-19H2,2-3H3
InChIKeyRPKFPYROQHJWQW-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.16
Rot. Bonds8

About prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 42743347) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID42743347
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nameprop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2OCC)CC1
InChIInChI=1S/C28H30N4O4/c1-4-19-36-28(34)24-20(3)29-26(21-11-7-6-8-12-21)30-25(24)27(33)32-17-15-31(16-18-32)22-13-9-10-14-23(22)35-5-2/h4,6-14H,1,5,15-19H2,2-3H3
InChIKeyRPKFPYROQHJWQW-UHFFFAOYSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42742025
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2,3,6-trimethylquinolin-4-yl)methanone
CID 131893621
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
ethyl 4-(4-acetylpiperazine-1-carbonyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3984687
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42742573
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9069026
[4-(2-ethoxyphenyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 9415301

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 42743347) is prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is C=CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2OCC)CC1.
What is the InChIKey of prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is RPKFPYROQHJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-4-19-36-28(34)24-20(3)29-26(21-11-7-6-8-12-21)30-25(24)27(33)32-17-15-31(16-18-32)22-13-9-10-14-23(22)35-5-2/h4,6-14H,1,5,15-19H2,2-3H3.
What are the key properties of prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).