4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one

C16H18N4O4Se — CID 88611297

IUPAC4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1cn([C@H]2CC[C@@H](C[Se]c3ccccc3[N+](=O)[O-])O2)c(=O)nc1N
InChIInChI=1S/C16H18N4O4Se/c1-10-8-19(16(21)18-15(10)17)14-7-6-11(24-14)9-25-13-5-3-2-4-12(13)20(22)23/h2-5,8,11,14H,6-7,9H2,1H3,(H2,17,18,21)/t11-,14+/m0/s1
InChIKeyPJMJNJBBGVVMEX-SMDDNHRTSA-N
MW409.30 g/mol
LogP1.17
Rot. Bonds5

About 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 88611297) has the molecular formula C16H18N4O4Se and a molecular weight of 409.30 g/mol. Its IUPAC name is 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID88611297
Molecular FormulaC16H18N4O4Se
Molecular Weight409.30 g/mol
Exact Mass410.05
IUPAC Name4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1cn([C@H]2CC[C@@H](C[Se]c3ccccc3[N+](=O)[O-])O2)c(=O)nc1N
InChIInChI=1S/C16H18N4O4Se/c1-10-8-19(16(21)18-15(10)17)14-7-6-11(24-14)9-25-13-5-3-2-4-12(13)20(22)23/h2-5,8,11,14H,6-7,9H2,1H3,(H2,17,18,21)/t11-,14+/m0/s1
InChIKeyPJMJNJBBGVVMEX-SMDDNHRTSA-N
XLogP1.17
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one (CID 88611297) is 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one is Cc1cn([C@H]2CC[C@@H](C[Se]c3ccccc3[N+](=O)[O-])O2)c(=O)nc1N.
What is the InChIKey of 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is PJMJNJBBGVVMEX-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18N4O4Se/c1-10-8-19(16(21)18-15(10)17)14-7-6-11(24-14)9-25-13-5-3-2-4-12(13)20(22)23/h2-5,8,11,14H,6-7,9H2,1H3,(H2,17,18,21)/t11-,14+/m0/s1.
What are the key properties of 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 409.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-[(2R,5S)-5-[(2-nitrophenyl)selanylmethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 88611297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).