2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine

C16H18ClN3O — CID 77226148

IUPAC2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine
SMILESCc1cc(Cl)ccc1OC(c1ncccn1)C1CCNC1
InChIInChI=1S/C16H18ClN3O/c1-11-9-13(17)3-4-14(11)21-15(12-5-8-18-10-12)16-19-6-2-7-20-16/h2-4,6-7,9,12,15,18H,5,8,10H2,1H3
InChIKeyGGXFFSLXHYPRMV-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.17
Rot. Bonds4

About 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine

2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine (PubChem CID 77226148) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine
PubChem CID77226148
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine
SMILESCc1cc(Cl)ccc1OC(c1ncccn1)C1CCNC1
InChIInChI=1S/C16H18ClN3O/c1-11-9-13(17)3-4-14(11)21-15(12-5-8-18-10-12)16-19-6-2-7-20-16/h2-4,6-7,9,12,15,18H,5,8,10H2,1H3
InChIKeyGGXFFSLXHYPRMV-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 77226042
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
CID 87472336
3-[(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
CID 75057732
2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66753273
5-chloro-3-methyl-2-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 59544002
2-[(S)-(4-chloro-2-cyclohexylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752330
2-[(R)-(2-methylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752684
3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
CID 66752232
(3S)-3-[(R)-(2-methylphenoxy)-phenylmethyl]pyrrolidine
CID 71562371
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
2-[(S)-(3-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66752695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine (CID 77226148) is 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine is Cc1cc(Cl)ccc1OC(c1ncccn1)C1CCNC1.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine?
The InChIKey is GGXFFSLXHYPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-9-13(17)3-4-14(11)21-15(12-5-8-18-10-12)16-19-6-2-7-20-16/h2-4,6-7,9,12,15,18H,5,8,10H2,1H3.
What are the key properties of 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine?
2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine has a molecular weight of 303.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]pyrimidine is sourced from PubChem (CID 77226148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).