ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

C26H28N4O4 — CID 42742025

IUPACethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H28N4O4/c1-4-34-26(32)22-18(2)27-24(19-8-6-5-7-9-19)28-23(22)25(31)30-16-14-29(15-17-30)20-10-12-21(33-3)13-11-20/h5-13H,4,14-17H2,1-3H3
InChIKeyXTZSTQJXRYWKMG-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 42742025) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID42742025
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H28N4O4/c1-4-34-26(32)22-18(2)27-24(19-8-6-5-7-9-19)28-23(22)25(31)30-16-14-29(15-17-30)20-10-12-21(33-3)13-11-20/h5-13H,4,14-17H2,1-3H3
InChIKeyXTZSTQJXRYWKMG-UHFFFAOYSA-N
XLogP3.60
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.60
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]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42742573
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 4-(4-acetylpiperazine-1-carbonyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3984687
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
[2-(4-ethylphenyl)-3-methylquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1261265
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 110390931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 42742025) is ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is XTZSTQJXRYWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-34-26(32)22-18(2)27-24(19-8-6-5-7-9-19)28-23(22)25(31)30-16-14-29(15-17-30)20-10-12-21(33-3)13-11-20/h5-13H,4,14-17H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.60, 6 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]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 42742025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).