2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine

C23H31N3O2 — CID 161141664

IUPAC2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine
SMILESCCc1ccnc(Cc2ccc(OC)c(COC3CCN(CC4CC4)C3)c2)n1
InChIInChI=1S/C23H31N3O2/c1-3-20-8-10-24-23(25-20)13-18-6-7-22(27-2)19(12-18)16-28-21-9-11-26(15-21)14-17-4-5-17/h6-8,10,12,17,21H,3-5,9,11,13-16H2,1-2H3
InChIKeyZICOGFYQODEDPS-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.64
Rot. Bonds9

About 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine

2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine (PubChem CID 161141664) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine.

Molecular Properties

Compound Name2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine
PubChem CID161141664
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine
SMILESCCc1ccnc(Cc2ccc(OC)c(COC3CCN(CC4CC4)C3)c2)n1
InChIInChI=1S/C23H31N3O2/c1-3-20-8-10-24-23(25-20)13-18-6-7-22(27-2)19(12-18)16-28-21-9-11-26(15-21)14-17-4-5-17/h6-8,10,12,17,21H,3-5,9,11,13-16H2,1-2H3
InChIKeyZICOGFYQODEDPS-UHFFFAOYSA-N
XLogP3.64
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine?
The IUPAC name of 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine (CID 161141664) is 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine.
What is the SMILES notation for 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine?
The canonical SMILES for 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine is CCc1ccnc(Cc2ccc(OC)c(COC3CCN(CC4CC4)C3)c2)n1.
What is the InChIKey of 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine?
The InChIKey is ZICOGFYQODEDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-20-8-10-24-23(25-20)13-18-6-7-22(27-2)19(12-18)16-28-21-9-11-26(15-21)14-17-4-5-17/h6-8,10,12,17,21H,3-5,9,11,13-16H2,1-2H3.
What are the key properties of 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine?
2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine has a molecular weight of 381.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine is sourced from PubChem (CID 161141664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).