[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

C16H21N3OS — CID 65340371

IUPAC[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCOc1ccc(CSc2nc(C)c(C)c(C)n2)cc1CN
InChIInChI=1S/C16H21N3OS/c1-10-11(2)18-16(19-12(10)3)21-9-13-5-6-15(20-4)14(7-13)8-17/h5-7H,8-9,17H2,1-4H3
InChIKeyRDVFRUQQJVSMBR-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.16
Rot. Bonds5

About [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 65340371) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID65340371
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCOc1ccc(CSc2nc(C)c(C)c(C)n2)cc1CN
InChIInChI=1S/C16H21N3OS/c1-10-11(2)18-16(19-12(10)3)21-9-13-5-6-15(20-4)14(7-13)8-17/h5-7H,8-9,17H2,1-4H3
InChIKeyRDVFRUQQJVSMBR-UHFFFAOYSA-N
XLogP3.16
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-fluoro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 65043451
[5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65340174
[5-[(4-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65338654
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
[2-methoxy-5-[(2,3,5-trimethylphenoxy)methyl]phenyl]methanamine
CID 65338686
[2-methoxy-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 65341080
methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate
CID 59497057

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (CID 65340371) is [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is COc1ccc(CSc2nc(C)c(C)c(C)n2)cc1CN.
What is the InChIKey of [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is RDVFRUQQJVSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10-11(2)18-16(19-12(10)3)21-9-13-5-6-15(20-4)14(7-13)8-17/h5-7H,8-9,17H2,1-4H3.
What are the key properties of [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 65340371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).