4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C22H24N4O5S — CID 141462072

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2N(C)C)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-25(2)20-16(11-14-9-10-18(30-3)19(12-14)31-4)23-22(24-21(20)27)32-13-15-7-5-6-8-17(15)26(28)29/h5-10,12H,11,13H2,1-4H3,(H,23,24,27)
InChIKeyNBJCCGACHBOVBA-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.64
Rot. Bonds9

About 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 141462072) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID141462072
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2N(C)C)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-25(2)20-16(11-14-9-10-18(30-3)19(12-14)31-4)23-22(24-21(20)27)32-13-15-7-5-6-8-17(15)26(28)29/h5-10,12H,11,13H2,1-4H3,(H,23,24,27)
InChIKeyNBJCCGACHBOVBA-UHFFFAOYSA-N
XLogP3.64
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768950
4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871352
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462090
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 141462072) is 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2N(C)C)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NBJCCGACHBOVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-25(2)20-16(11-14-9-10-18(30-3)19(12-14)31-4)23-22(24-21(20)27)32-13-15-7-5-6-8-17(15)26(28)29/h5-10,12H,11,13H2,1-4H3,(H,23,24,27).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 456.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141462072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).