ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

C28H32N4O4 — CID 42742573

IUPACethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C28H32N4O4/c1-5-36-28(34)23-24(19(2)3)29-26(20-9-7-6-8-10-20)30-25(23)27(33)32-17-15-31(16-18-32)21-11-13-22(35-4)14-12-21/h6-14,19H,5,15-18H2,1-4H3
InChIKeyPEYFGADICKSCCX-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.41
Rot. Bonds7

About ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 42742573) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID42742573
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C28H32N4O4/c1-5-36-28(34)23-24(19(2)3)29-26(20-9-7-6-8-10-20)30-25(23)27(33)32-17-15-31(16-18-32)21-11-13-22(35-4)14-12-21/h6-14,19H,5,15-18H2,1-4H3
InChIKeyPEYFGADICKSCCX-UHFFFAOYSA-N
XLogP4.41
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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
ethyl 4-(4-acetylpiperazine-1-carbonyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3984687
methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743518
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 4694672
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 32697104
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 42742573) is ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is PEYFGADICKSCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-5-36-28(34)23-24(19(2)3)29-26(20-9-7-6-8-10-20)30-25(23)27(33)32-17-15-31(16-18-32)21-11-13-22(35-4)14-12-21/h6-14,19H,5,15-18H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 42742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).