5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C16H18N4O4S — CID 101395622

IUPAC5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2[N+](=O)[O-])ncc1CN1CCOCC1
InChIInChI=1S/C16H18N4O4S/c21-15-13(10-19-5-7-24-8-6-19)9-17-16(18-15)25-11-12-3-1-2-4-14(12)20(22)23/h1-4,9H,5-8,10-11H2,(H,17,18,21)
InChIKeyFPZFBRXZPUSFSL-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.80
Rot. Bonds6

About 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 101395622) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID101395622
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2[N+](=O)[O-])ncc1CN1CCOCC1
InChIInChI=1S/C16H18N4O4S/c21-15-13(10-19-5-7-24-8-6-19)9-17-16(18-15)25-11-12-3-1-2-4-14(12)20(22)23/h1-4,9H,5-8,10-11H2,(H,17,18,21)
InChIKeyFPZFBRXZPUSFSL-UHFFFAOYSA-N
XLogP1.80
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
6-amino-5-(morpholin-4-ylmethyl)-1H-pyrimidin-2-one
CID 15947326
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768950
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 136920718
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068

Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 101395622) is 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccccc2[N+](=O)[O-])ncc1CN1CCOCC1.
What is the InChIKey of 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is FPZFBRXZPUSFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-15-13(10-19-5-7-24-8-6-19)9-17-16(18-15)25-11-12-3-1-2-4-14(12)20(22)23/h1-4,9H,5-8,10-11H2,(H,17,18,21).
What are the key properties of 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 362.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 101395622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).