4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine

C26H32N4O — CID 158415498

IUPAC4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine
SMILESCOc1ccc(C(CCc2cc(-c3cccc(C)c3C)nc(N)n2)N2CCCC2)cc1
InChIInChI=1S/C26H32N4O/c1-18-7-6-8-23(19(18)2)24-17-21(28-26(27)29-24)11-14-25(30-15-4-5-16-30)20-9-12-22(31-3)13-10-20/h6-10,12-13,17,25H,4-5,11,14-16H2,1-3H3,(H2,27,28,29)
InChIKeyACGQNLDQXCBWOA-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.12
Rot. Bonds7

About 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine

4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine (PubChem CID 158415498) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine
PubChem CID158415498
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine
SMILESCOc1ccc(C(CCc2cc(-c3cccc(C)c3C)nc(N)n2)N2CCCC2)cc1
InChIInChI=1S/C26H32N4O/c1-18-7-6-8-23(19(18)2)24-17-21(28-26(27)29-24)11-14-25(30-15-4-5-16-30)20-9-12-22(31-3)13-10-20/h6-10,12-13,17,25H,4-5,11,14-16H2,1-3H3,(H2,27,28,29)
InChIKeyACGQNLDQXCBWOA-UHFFFAOYSA-N
XLogP5.12
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,3-dimethylbenzamide
CID 35047300
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378
1-[2-chloro-1-(4-methoxyphenyl)ethyl]piperidine
CID 82088353
2-(3-chlorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014391
2-(3,4-dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014583
1-[1-(4-methoxyphenyl)-2-phenylethyl]pyrrolidine
CID 101409454
5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride
CID 120639768
2-(4,4-dimethylazepan-1-yl)-2-(4-methoxyphenyl)ethanamine
CID 65283416
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dimethylbenzamide
CID 43007764
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120
4-(3-methoxyphenyl)-4-piperidin-1-ylbutan-1-amine
CID 112501196
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine (CID 158415498) is 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine is COc1ccc(C(CCc2cc(-c3cccc(C)c3C)nc(N)n2)N2CCCC2)cc1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine?
The InChIKey is ACGQNLDQXCBWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-7-6-8-23(19(18)2)24-17-21(28-26(27)29-24)11-14-25(30-15-4-5-16-30)20-9-12-22(31-3)13-10-20/h6-10,12-13,17,25H,4-5,11,14-16H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine?
4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine has a molecular weight of 416.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-6-[3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]pyrimidin-2-amine is sourced from PubChem (CID 158415498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).