2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one

C11H12N4O4 — CID 142076142

IUPAC2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one
SMILESC#C[C@H]1COCCN1c1nc(C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H12N4O4/c1-3-8-6-19-5-4-14(8)11-12-7(2)9(15(17)18)10(16)13-11/h1,8H,4-6H2,2H3,(H,12,13,16)/t8-/m0/s1
InChIKeyZVMOFELTEDYKBP-QMMMGPOBSA-N
MW264.24 g/mol
LogP-0.18
Rot. Bonds2

About 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one

2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one (PubChem CID 142076142) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one
PubChem CID142076142
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one
SMILESC#C[C@H]1COCCN1c1nc(C)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C11H12N4O4/c1-3-8-6-19-5-4-14(8)11-12-7(2)9(15(17)18)10(16)13-11/h1,8H,4-6H2,2H3,(H,12,13,16)/t8-/m0/s1
InChIKeyZVMOFELTEDYKBP-QMMMGPOBSA-N
XLogP-0.18
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-ol
CID 135491613
6-Amino-2-morpholin-4-yl-5-nitrosopyrimidin-4-ol
CID 136185846
4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one
CID 135767920
6-Methyl-2-[(3S)-3-methyl-4-morpholinyl]-5-nitro-4(3H)-pyrimidinone
CID 136044542

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one (CID 142076142) is 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one is C#C[C@H]1COCCN1c1nc(C)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one?
The InChIKey is ZVMOFELTEDYKBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-3-8-6-19-5-4-14(8)11-12-7(2)9(15(17)18)10(16)13-11/h1,8H,4-6H2,2H3,(H,12,13,16)/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one?
2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one has a molecular weight of 264.24 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethynylmorpholin-4-yl]-4-methyl-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 142076142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).