1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone

C18H22N4O2 — CID 95836907

IUPAC1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-24-12-16(23)22-10-6-5-9-15(22)17-14(11-20-18(19)21-17)13-7-3-2-4-8-13/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyOVMLBMCVBFCQPY-HNNXBMFYSA-N
MW326.40 g/mol
LogP2.43
Rot. Bonds4

About 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone

1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 95836907) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
PubChem CID95836907
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-24-12-16(23)22-10-6-5-9-15(22)17-14(11-20-18(19)21-17)13-7-3-2-4-8-13/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyOVMLBMCVBFCQPY-HNNXBMFYSA-N
XLogP2.43
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95837037
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814968
[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836745
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
4-[2-amino-4-(1-benzoylpiperidin-2-yl)pyrimidin-5-yl]benzamide
CID 110266760
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95827720
4-[2-amino-4-[(2R)-1-benzoylpiperidin-2-yl]pyrimidin-5-yl]benzamide
CID 95836742

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone (CID 95836907) is 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is OVMLBMCVBFCQPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-12-16(23)22-10-6-5-9-15(22)17-14(11-20-18(19)21-17)13-7-3-2-4-8-13/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone?
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 326.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 95836907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).