ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate

C25H26N4O4 — CID 108759769

IUPACethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-32-25(31)33-21-11-9-20(10-12-21)24(30)29-15-13-28(14-16-29)23-17-22(26-18(2)27-23)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3
InChIKeyJYPUFUKIVQJANA-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.95
Rot. Bonds5

About ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108759769) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108759769
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-32-25(31)33-21-11-9-20(10-12-21)24(30)29-15-13-28(14-16-29)23-17-22(26-18(2)27-23)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3
InChIKeyJYPUFUKIVQJANA-UHFFFAOYSA-N
XLogP3.95
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108736867
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 108759839
(4-ethoxyphenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765053
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate (CID 108759769) is ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is JYPUFUKIVQJANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-32-25(31)33-21-11-9-20(10-12-21)24(30)29-15-13-28(14-16-29)23-17-22(26-18(2)27-23)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 446.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108759769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).