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

C26H31N5O2 — CID 110218163

IUPAC1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccncc2C)cc1C
InChIInChI=1S/C26H31N5O2/c1-17-13-19(8-9-23(17)33-5)14-24(32)31-12-6-7-22(31)25-21(16-28-26(29-25)30(3)4)20-10-11-27-15-18(20)2/h8-11,13,15-16,22H,6-7,12,14H2,1-5H3
InChIKeyRZYATWQNNKJKSI-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.14
Rot. Bonds6

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

1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 110218163) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
PubChem CID110218163
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccncc2C)cc1C
InChIInChI=1S/C26H31N5O2/c1-17-13-19(8-9-23(17)33-5)14-24(32)31-12-6-7-22(31)25-21(16-28-26(29-25)30(3)4)20-10-11-27-15-18(20)2/h8-11,13,15-16,22H,6-7,12,14H2,1-5H3
InChIKeyRZYATWQNNKJKSI-UHFFFAOYSA-N
XLogP4.14
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxy-3-methylphenyl)-1-[(2S)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 92590544
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 110245839
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92607196
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 92563650
1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110236688
4-[1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
CID 110218294
1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110218145
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 92563547
[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110218379
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 110218404
[(2R)-2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 92563590

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (CID 110218163) is 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccncc2C)cc1C.
What is the InChIKey of 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The InChIKey is RZYATWQNNKJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17-13-19(8-9-23(17)33-5)14-24(32)31-12-6-7-22(31)25-21(16-28-26(29-25)30(3)4)20-10-11-27-15-18(20)2/h8-11,13,15-16,22H,6-7,12,14H2,1-5H3.
What are the key properties of 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 445.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 110218163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).