ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

C21H25N5O3 — CID 121168073

IUPACethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1
InChIInChI=1S/C21H25N5O3/c1-2-29-21(28)25-10-8-24(9-11-25)20(27)17-13-26(14-17)19-12-18(22-15-23-19)16-6-4-3-5-7-16/h3-7,12,15,17H,2,8-11,13-14H2,1H3
InChIKeyXITUTBVDCMXJDA-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.88
Rot. Bonds4

About ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 121168073) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID121168073
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1
InChIInChI=1S/C21H25N5O3/c1-2-29-21(28)25-10-8-24(9-11-25)20(27)17-13-26(14-17)19-12-18(22-15-23-19)16-6-4-3-5-7-16/h3-7,12,15,17H,2,8-11,13-14H2,1H3
InChIKeyXITUTBVDCMXJDA-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]methanone
CID 121018196
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121018156
[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168190
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168273
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90519445
1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90516679
N-tert-butyl-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168055
ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849929
N-(5-methyl-1,3-thiazol-2-yl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (CID 121168073) is ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XITUTBVDCMXJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-29-21(28)25-10-8-24(9-11-25)20(27)17-13-26(14-17)19-12-18(22-15-23-19)16-6-4-3-5-7-16/h3-7,12,15,17H,2,8-11,13-14H2,1H3.
What are the key properties of ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 121168073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).