1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone

C18H21ClN4O2 — CID 125011903

IUPAC1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(N)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O2/c1-25-11-16(24)23-8-2-3-13(10-23)17-15(9-21-18(20)22-17)12-4-6-14(19)7-5-12/h4-7,9,13H,2-3,8,10-11H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyVTUSHGHCDVSIFH-CYBMUJFWSA-N
MW360.85 g/mol
LogP2.73
Rot. Bonds4

About 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone

1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 125011903) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID125011903
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(N)ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O2/c1-25-11-16(24)23-8-2-3-13(10-23)17-15(9-21-18(20)22-17)12-4-6-14(19)7-5-12/h4-7,9,13H,2-3,8,10-11H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyVTUSHGHCDVSIFH-CYBMUJFWSA-N
XLogP2.73
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95806619
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110248860
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95806520
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806590
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 110248847
5-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95806697
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 110254248
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone (CID 125011903) is 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC[C@@H](c2nc(N)ncc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is VTUSHGHCDVSIFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-25-11-16(24)23-8-2-3-13(10-23)17-15(9-21-18(20)22-17)12-4-6-14(19)7-5-12/h4-7,9,13H,2-3,8,10-11H2,1H3,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone?
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 360.85 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 125011903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).