2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol

C42H59ClN6O6 — CID 158404633

IUPAC2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1.OC1CCNC1
InChIInChI=1S/C21H29N3O3.C17H21ClN2O2.C4H9NO/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-4-1-2-5-3-4/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4-6H,1-3H2
InChIKeyGYNIOIJIDWWEAE-UHFFFAOYSA-N
MW779.42 g/mol
LogP5.46
Rot. Bonds17

About 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol

2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol (PubChem CID 158404633) has the molecular formula C42H59ClN6O6 and a molecular weight of 779.42 g/mol. Its IUPAC name is 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol.

Molecular Properties

Compound Name2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol
PubChem CID158404633
Molecular FormulaC42H59ClN6O6
Molecular Weight779.42 g/mol
Exact Mass778.42
IUPAC Name2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1.OC1CCNC1
InChIInChI=1S/C21H29N3O3.C17H21ClN2O2.C4H9NO/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-4-1-2-5-3-4/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4-6H,1-3H2
InChIKeyGYNIOIJIDWWEAE-UHFFFAOYSA-N
XLogP5.46
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.42
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol?
The IUPAC name of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol (CID 158404633) is 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol.
What is the SMILES notation for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol?
The canonical SMILES for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol is CCc1ccnc(Cc2ccc(OC)c(OCCCCl)c2)n1.CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1.OC1CCNC1.
What is the InChIKey of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol?
The InChIKey is GYNIOIJIDWWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C17H21ClN2O2.C4H9NO/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24;1-3-14-7-9-19-17(20-14)12-13-5-6-15(21-2)16(11-13)22-10-4-8-18;6-4-1-2-5-3-4/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3;5-7,9,11H,3-4,8,10,12H2,1-2H3;4-6H,1-3H2.
What are the key properties of 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol?
2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol has a molecular weight of 779.42 g/mol, XLogP of 5.46, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol is sourced from PubChem (CID 158404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).