2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C27H32N4O2 — CID 92590544

IUPAC2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(C)c2)n1
InChIInChI=1S/C27H32N4O2/c1-5-7-25-29-17-22(21-11-12-28-16-19(21)3)27(30-25)23-8-6-13-31(23)26(32)15-20-9-10-24(33-4)18(2)14-20/h9-12,14,16-17,23H,5-8,13,15H2,1-4H3/t23-/m0/s1
InChIKeyOVTSOHRKLXXVAX-QHCPKHFHSA-N
MW444.58 g/mol
LogP5.02
Rot. Bonds7

About 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92590544) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID92590544
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(C)c2)n1
InChIInChI=1S/C27H32N4O2/c1-5-7-25-29-17-22(21-11-12-28-16-19(21)3)27(30-25)23-8-6-13-31(23)26(32)15-20-9-10-24(33-4)18(2)14-20/h9-12,14,16-17,23H,5-8,13,15H2,1-4H3/t23-/m0/s1
InChIKeyOVTSOHRKLXXVAX-QHCPKHFHSA-N
XLogP5.02
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110218163
2-(2-methoxy-5-methylphenyl)-1-[(2R)-2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92590445
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 110218112
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 95850378
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 110218142
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[(2R)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 92590567
2-(2,6-dimethoxyphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218157
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
2-(2-ethoxy-4-methylphenoxy)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110218153
2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
1-[2-[5-(3-methyl-1,2-oxazol-5-yl)-2-propylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218523

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 92590544) is 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CCCc1ncc(-c2ccncc2C)c([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(C)c2)n1.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is OVTSOHRKLXXVAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-5-7-25-29-17-22(21-11-12-28-16-19(21)3)27(30-25)23-8-6-13-31(23)26(32)15-20-9-10-24(33-4)18(2)14-20/h9-12,14,16-17,23H,5-8,13,15H2,1-4H3/t23-/m0/s1.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92590544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).