5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

C14H18N4O4S — CID 70611932

IUPAC5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-21-10-5-8(4-9-7-17-14(16)18-13(9)15)6-11(22-2)12(10)23(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyGDVJPHYRDOYUTJ-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.65
Rot. Bonds5

About 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 70611932) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID70611932
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-21-10-5-8(4-9-7-17-14(16)18-13(9)15)6-11(22-2)12(10)23(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyGDVJPHYRDOYUTJ-UHFFFAOYSA-N
XLogP0.65
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
5-[[4-[3-[2-(4-aminophenyl)-4-methylsulfonylphenyl]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 174478055

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (CID 70611932) is 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1S(C)(=O)=O.
What is the InChIKey of 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GDVJPHYRDOYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-21-10-5-8(4-9-7-17-14(16)18-13(9)15)6-11(22-2)12(10)23(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18).
What are the key properties of 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 338.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70611932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).