3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C21H27ClN4O2 — CID 175658170

IUPAC3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)CCCl)C2)c1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(12-15)28-3)20(24-21)16-7-5-11-26(14-16)19(27)9-10-22/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3
InChIKeyQUQDBBKNXQHQEW-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.55
Rot. Bonds6

About 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 175658170) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID175658170
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)CCCl)C2)c1
InChIInChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(12-15)28-3)20(24-21)16-7-5-11-26(14-16)19(27)9-10-22/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3
InChIKeyQUQDBBKNXQHQEW-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617378
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248735
[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617445
3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 175656077
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
3-(diethylamino)-1-[3-[2-(2-methoxyethylsulfanyl)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 45170840
3-chloro-1-[3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656810
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 175658170) is 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is COc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)CCCl)C2)c1.
What is the InChIKey of 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is QUQDBBKNXQHQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-25(2)21-23-13-18(15-6-4-8-17(12-15)28-3)20(24-21)16-7-5-11-26(14-16)19(27)9-10-22/h4,6,8,12-13,16H,5,7,9-11,14H2,1-3H3.
What are the key properties of 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 402.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 175658170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).