ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate

C20H24N4O4 — CID 123136125

IUPACethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)nc1
InChIInChI=1S/C20H24N4O4/c1-4-27-19(26)16-9-21-20(22-10-16)24-11-18(12-24)28-17-7-5-15(6-8-17)13(2)23-14(3)25/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25)
InChIKeyPONNFTGXJLMRMO-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 123136125) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
PubChem CID123136125
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)nc1
InChIInChI=1S/C20H24N4O4/c1-4-27-19(26)16-9-21-20(22-10-16)24-11-18(12-24)28-17-7-5-15(6-8-17)13(2)23-14(3)25/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25)
InChIKeyPONNFTGXJLMRMO-UHFFFAOYSA-N
XLogP2.12
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
N-[1-[4-[1-(6-ethoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123494234
N-[1-[4-[1-(5-propan-2-yl-2-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123428625
N-[1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123555174
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668589
N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668967
N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824953
N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123536154
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
N-[(1S)-1-[4-[(3R)-1-(6-ethyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate (CID 123136125) is ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)nc1.
What is the InChIKey of ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is PONNFTGXJLMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-27-19(26)16-9-21-20(22-10-16)24-11-18(12-24)28-17-7-5-15(6-8-17)13(2)23-14(3)25/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 123136125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).