2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C19H27N4O2S+ — CID 135690483

IUPAC2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC[C@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)n1
InChIInChI=1S/C19H26N4O2S/c1-4-5-14-10-17(24)22-19(21-14)26-12-16-11-20-18(25-16)13-6-8-15(9-7-13)23(2)3/h6-10,16,18,20H,4-5,11-12H2,1-3H3,(H,21,22,24)/p+1/t16-,18+/m1/s1
InChIKeyWOLLVFSSRIRKNZ-AEFFLSMTSA-O
MW375.52 g/mol
LogP1.54
Rot. Bonds7

About 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135690483) has the molecular formula C19H27N4O2S+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135690483
Molecular FormulaC19H27N4O2S+
Molecular Weight375.52 g/mol
Exact Mass375.18
IUPAC Name2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC[C@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)n1
InChIInChI=1S/C19H26N4O2S/c1-4-5-14-10-17(24)22-19(21-14)26-12-16-11-20-18(25-16)13-6-8-15(9-7-13)23(2)3/h6-10,16,18,20H,4-5,11-12H2,1-3H3,(H,21,22,24)/p+1/t16-,18+/m1/s1
InChIKeyWOLLVFSSRIRKNZ-AEFFLSMTSA-O
XLogP1.54
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135690483) is 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SC[C@H]2C[NH2+][C@H](c3ccc(N(C)C)cc3)O2)n1.
What is the InChIKey of 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is WOLLVFSSRIRKNZ-AEFFLSMTSA-O. The full InChI is InChI=1S/C19H26N4O2S/c1-4-5-14-10-17(24)22-19(21-14)26-12-16-11-20-18(25-16)13-6-8-15(9-7-13)23(2)3/h6-10,16,18,20H,4-5,11-12H2,1-3H3,(H,21,22,24)/p+1/t16-,18+/m1/s1.
What are the key properties of 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 375.52 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135690483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).