1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone

C20H28N4O2 — CID 97485027

IUPAC1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CCOC[C@H]1c1nccc(NC2CCC2)n1
InChIInChI=1S/C20H28N4O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23)/t17-/m0/s1
InChIKeyXQODDUGTPMBQBX-KRWDZBQOSA-N
MW356.47 g/mol
LogP3.23
Rot. Bonds5

About 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone

1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone (PubChem CID 97485027) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone
PubChem CID97485027
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CCOC[C@H]1c1nccc(NC2CCC2)n1
InChIInChI=1S/C20H28N4O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23)/t17-/m0/s1
InChIKeyXQODDUGTPMBQBX-KRWDZBQOSA-N
XLogP3.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone with MolForge

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Related Compounds

N~4~-[2-(1-Cyclohexenyl)ethyl]-1-(4-morpholino-5-pyrimidinyl)-4-piperidinecarboxamide
CID 53165781
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-fluorocyclobutyl)methanone
CID 131685948
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(3,3-difluorocyclobutyl)methanone
CID 131687075
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-fluorocyclopropyl)methanone
CID 131687222
Cyclohexen-1-yl-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825836
2-(Cyclohexen-1-yl)-1-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155830638
2-(Cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836113
Cyclopenten-1-yl-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155851849
1-[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155861610
N-[1-(2-pyrimidinyl)-3-piperidinyl]-1-cyclohexene-1-carboxamide
CID 45210581
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 57034267
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8594983

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone (CID 97485027) is 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone is O=C(CC1=CCCCC1)N1CCOC[C@H]1c1nccc(NC2CCC2)n1.
What is the InChIKey of 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone?
The InChIKey is XQODDUGTPMBQBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone?
1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 97485027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).