2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C21H23N5O3 — CID 44532757

IUPAC2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H23N5O3/c1-13-3-6-16(7-4-13)25-19(27)12-29-17-8-5-14(10-18(17)28-2)9-15-11-24-21(23)26-20(15)22/h3-8,10-11H,9,12H2,1-2H3,(H,25,27)(H4,22,23,24,26)
InChIKeyNDBYZVNVQUUVOU-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.57
Rot. Bonds7

About 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 44532757) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID44532757
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H23N5O3/c1-13-3-6-16(7-4-13)25-19(27)12-29-17-8-5-14(10-18(17)28-2)9-15-11-24-21(23)26-20(15)22/h3-8,10-11H,9,12H2,1-2H3,(H,25,27)(H4,22,23,24,26)
InChIKeyNDBYZVNVQUUVOU-UHFFFAOYSA-N
XLogP2.57
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 44532757) is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(Cc2cnc(N)nc2N)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is NDBYZVNVQUUVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-3-6-16(7-4-13)25-19(27)12-29-17-8-5-14(10-18(17)28-2)9-15-11-24-21(23)26-20(15)22/h3-8,10-11H,9,12H2,1-2H3,(H,25,27)(H4,22,23,24,26).
What are the key properties of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 44532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).