(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine

C26H28N4O5 — CID 70248111

IUPAC(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H24N4O.C4H4O4/c1-27-21-8-3-7-20(16-21)19-6-2-5-18(15-19)17-25-11-13-26(14-12-25)22-23-9-4-10-24-22;5-3(6)1-2-4(7)8/h2-10,15-16H,11-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRWTDIKKYRFPHFT-BTJKTKAUSA-N
MW476.53 g/mol
LogP3.19
Rot. Bonds7

About (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine

(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 70248111) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID70248111
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H24N4O.C4H4O4/c1-27-21-8-3-7-20(16-21)19-6-2-5-18(15-19)17-25-11-13-26(14-12-25)22-23-9-4-10-24-22;5-3(6)1-2-4(7)8/h2-10,15-16H,11-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRWTDIKKYRFPHFT-BTJKTKAUSA-N
XLogP3.19
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906512
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
8-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692683
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
CID 159735742
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595306
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 70248111) is (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine is COc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is RWTDIKKYRFPHFT-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H24N4O.C4H4O4/c1-27-21-8-3-7-20(16-21)19-6-2-5-18(15-19)17-25-11-13-26(14-12-25)22-23-9-4-10-24-22;5-3(6)1-2-4(7)8/h2-10,15-16H,11-14,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 476.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 70248111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).