1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

C23H29ClN4O2 — CID 92618288

IUPAC1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@H]3CCCO3)CC2)n1
InChIInChI=1S/C23H29ClN4O2/c1-27(2)23-25-15-20(17-5-3-6-18(24)13-17)22(26-23)16-8-10-28(11-9-16)21(29)14-19-7-4-12-30-19/h3,5-6,13,15-16,19H,4,7-12,14H2,1-2H3/t19-/m1/s1
InChIKeyHSTZHNRGDLRILQ-LJQANCHMSA-N
MW428.96 g/mol
LogP4.14
Rot. Bonds5

About 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (PubChem CID 92618288) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
PubChem CID92618288
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@H]3CCCO3)CC2)n1
InChIInChI=1S/C23H29ClN4O2/c1-27(2)23-25-15-20(17-5-3-6-18(24)13-17)22(26-23)16-8-10-28(11-9-16)21(29)14-19-7-4-12-30-19/h3,5-6,13,15-16,19H,4,7-12,14H2,1-2H3/t19-/m1/s1
InChIKeyHSTZHNRGDLRILQ-LJQANCHMSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methylprop-2-en-1-one
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1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
5-(3-chlorophenyl)-4-(1-ethylsulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
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3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
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CID 129360745
3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618269
5-(3-chlorophenyl)-N,N-dimethyl-4-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 92617455
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92618201

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The IUPAC name of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (CID 92618288) is 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The canonical SMILES for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is CN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[C@H]3CCCO3)CC2)n1.
What is the InChIKey of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
The InChIKey is HSTZHNRGDLRILQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-27(2)23-25-15-20(17-5-3-6-18(24)13-17)22(26-23)16-8-10-28(11-9-16)21(29)14-19-7-4-12-30-19/h3,5-6,13,15-16,19H,4,7-12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?
1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone has a molecular weight of 428.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is sourced from PubChem (CID 92618288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).