3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid

C18H24N4O5 — CID 44531822

IUPAC3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)C(=O)O)c1OC
InChIInChI=1S/C18H24N4O5/c1-18(2,16(23)24)9-27-13-7-10(6-12(25-3)14(13)26-4)5-11-8-21-17(20)22-15(11)19/h6-8H,5,9H2,1-4H3,(H,23,24)(H4,19,20,21,22)
InChIKeyIWZKUKIUOKSGRF-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.74
Rot. Bonds8

About 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid

3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 44531822) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID44531822
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)C(=O)O)c1OC
InChIInChI=1S/C18H24N4O5/c1-18(2,16(23)24)9-27-13-7-10(6-12(25-3)14(13)26-4)5-11-8-21-17(20)22-15(11)19/h6-8H,5,9H2,1-4H3,(H,23,24)(H4,19,20,21,22)
InChIKeyIWZKUKIUOKSGRF-UHFFFAOYSA-N
XLogP1.74
TPSA142.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

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-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
1,3-oxazole;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 67721896
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid (CID 44531822) is 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OCC(C)(C)C(=O)O)c1OC.
What is the InChIKey of 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is IWZKUKIUOKSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-18(2,16(23)24)9-27-13-7-10(6-12(25-3)14(13)26-4)5-11-8-21-17(20)22-15(11)19/h6-8H,5,9H2,1-4H3,(H,23,24)(H4,19,20,21,22).
What are the key properties of 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 376.41 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 44531822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).