2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C20H23N3O3S — CID 143493653

IUPAC2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cc(OSC)cc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C20H23N3O3S/c1-20(12-18(24)23(2)19(21)22-20)15-7-5-6-13(8-15)14-9-16(25-3)11-17(10-14)26-27-4/h5-11H,12H2,1-4H3,(H2,21,22)
InChIKeyFZWNOINIUGCJCD-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.41
Rot. Bonds5

About 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 143493653) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID143493653
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cc(OSC)cc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C20H23N3O3S/c1-20(12-18(24)23(2)19(21)22-20)15-7-5-6-13(8-15)14-9-16(25-3)11-17(10-14)26-27-4/h5-11H,12H2,1-4H3,(H2,21,22)
InChIKeyFZWNOINIUGCJCD-UHFFFAOYSA-N
XLogP3.41
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
2-amino-6-[4-chloro-3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11501327
(6S)-2-amino-6-[4-(3-methoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59262406
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388821
(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
CID 59388911
(6S)-2-amino-6-[4-(3-methoxyphenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388414
(6S)-2-amino-3,6-dimethyl-6-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]-5H-pyrimidin-4-one
CID 59386916
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]formamide
CID 143213351
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-6-[3-(3-methoxycyclohexa-1,5-dien-1-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 143244650
(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387253

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 143493653) is 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is COc1cc(OSC)cc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is FZWNOINIUGCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(12-18(24)23(2)19(21)22-20)15-7-5-6-13(8-15)14-9-16(25-3)11-17(10-14)26-27-4/h5-11H,12H2,1-4H3,(H2,21,22).
What are the key properties of 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(3-methoxy-5-methylsulfanyloxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 143493653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).