2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

C24H26N4O5 — CID 11224730

IUPAC2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC
InChIInChI=1S/C24H26N4O5/c1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4/h5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyVZOMLJDTHFTMCE-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.03
Rot. Bonds9

About 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 11224730) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID11224730
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC
InChIInChI=1S/C24H26N4O5/c1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4/h5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyVZOMLJDTHFTMCE-UHFFFAOYSA-N
XLogP3.03
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 11224730) is 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.
What is the InChIKey of 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is VZOMLJDTHFTMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4/h5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11224730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).