methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate

C22H25N5O5 — CID 135306598

IUPACmethyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncc(N3CCC(Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1
InChIInChI=1S/C22H25N5O5/c1-30-21(29)15-11-26(12-15)22-24-8-16(9-25-22)27-7-6-18(20(27)28)32-17-4-5-19(23-10-17)31-13-14-2-3-14/h4-5,8-10,14-15,18H,2-3,6-7,11-13H2,1H3
InChIKeyMSXYHALXQVPAMS-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.45
Rot. Bonds8

About methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate

methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate (PubChem CID 135306598) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
PubChem CID135306598
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Namemethyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ncc(N3CCC(Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1
InChIInChI=1S/C22H25N5O5/c1-30-21(29)15-11-26(12-15)22-24-8-16(9-25-22)27-7-6-18(20(27)28)32-17-4-5-19(23-10-17)31-13-14-2-3-14/h4-5,8-10,14-15,18H,2-3,6-7,11-13H2,1H3
InChIKeyMSXYHALXQVPAMS-UHFFFAOYSA-N
XLogP1.45
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate (CID 135306598) is methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate is COC(=O)C1CN(c2ncc(N3CCC(Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1.
What is the InChIKey of methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate?
The InChIKey is MSXYHALXQVPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-30-21(29)15-11-26(12-15)22-24-8-16(9-25-22)27-7-6-18(20(27)28)32-17-4-5-19(23-10-17)31-13-14-2-3-14/h4-5,8-10,14-15,18H,2-3,6-7,11-13H2,1H3.
What are the key properties of methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate?
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate is sourced from PubChem (CID 135306598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).