2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate

C21H25F2N3O3 — CID 172681881

IUPAC2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate
SMILESCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CCOC(C)=O)C3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-4-28-19-9-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-7-5-15(12-26)6-8-29-14(3)27/h9-11,15H,4-8,12H2,1-3H3
InChIKeyANBDZHPRVFCRTG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.91
Rot. Bonds7

About 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate

2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate (PubChem CID 172681881) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate
PubChem CID172681881
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate
SMILESCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CCOC(C)=O)C3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-4-28-19-9-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-7-5-15(12-26)6-8-29-14(3)27/h9-11,15H,4-8,12H2,1-3H3
InChIKeyANBDZHPRVFCRTG-UHFFFAOYSA-N
XLogP3.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
CID 148863100
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635557
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
ethyl 1-(6-ethoxy-2-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 66334132
2-[1-[2,6-difluoro-4-[5-fluoro-4-(2-methylpropoxy)pyrimidin-2-yl]phenyl]pyrrolidin-3-yl]acetic acid
CID 121447231
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634859
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-3-amine
CID 112634785
2-[1-(4-methyl-6-propoxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 115973451
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate?
The IUPAC name of 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate (CID 172681881) is 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate.
What is the SMILES notation for 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate?
The canonical SMILES for 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate is CCOc1cc(C)nc(-c2cc(F)c(N3CCC(CCOC(C)=O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate?
The InChIKey is ANBDZHPRVFCRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-4-28-19-9-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-7-5-15(12-26)6-8-29-14(3)27/h9-11,15H,4-8,12H2,1-3H3.
What are the key properties of 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate?
2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate has a molecular weight of 405.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]ethyl acetate is sourced from PubChem (CID 172681881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).