3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide

C17H23N3O2S — CID 175839671

IUPAC3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide
SMILESNC(=O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccnc(=O)[nH]1
InChIInChI=1S/C17H23N3O2S/c18-15(21)13(23-14-1-2-19-16(22)20-14)9-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-13H,3-9H2,(H2,18,21)(H,19,20,22)
InChIKeyCVKNIZQAXJOQEK-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.32
Rot. Bonds5

About 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide

3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide (PubChem CID 175839671) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide
PubChem CID175839671
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide
SMILESNC(=O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccnc(=O)[nH]1
InChIInChI=1S/C17H23N3O2S/c18-15(21)13(23-14-1-2-19-16(22)20-14)9-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-13H,3-9H2,(H2,18,21)(H,19,20,22)
InChIKeyCVKNIZQAXJOQEK-UHFFFAOYSA-N
XLogP2.32
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide?
The IUPAC name of 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide (CID 175839671) is 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide?
The canonical SMILES for 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide is NC(=O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccnc(=O)[nH]1.
What is the InChIKey of 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide?
The InChIKey is CVKNIZQAXJOQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c18-15(21)13(23-14-1-2-19-16(22)20-14)9-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-13H,3-9H2,(H2,18,21)(H,19,20,22).
What are the key properties of 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide?
3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide has a molecular weight of 333.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 175839671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).