2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid

C24H25ClN4O5 — CID 11317721

IUPAC2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1OC
InChIInChI=1S/C24H25ClN4O5/c1-29(2)23-17(13-21(30)31)22(25)27-20(28-23)11-14-5-8-16(9-6-14)26-24(32)15-7-10-18(33-3)19(12-15)34-4/h5-10,12H,11,13H2,1-4H3,(H,26,32)(H,30,31)
InChIKeyDOHVYOHYPAGMAF-UHFFFAOYSA-N
MW484.94 g/mol
LogP3.68
Rot. Bonds9

About 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (PubChem CID 11317721) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
PubChem CID11317721
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1OC
InChIInChI=1S/C24H25ClN4O5/c1-29(2)23-17(13-21(30)31)22(25)27-20(28-23)11-14-5-8-16(9-6-14)26-24(32)15-7-10-18(33-3)19(12-15)34-4/h5-10,12H,11,13H2,1-4H3,(H,26,32)(H,30,31)
InChIKeyDOHVYOHYPAGMAF-UHFFFAOYSA-N
XLogP3.68
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid (CID 11317721) is 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.
What is the InChIKey of 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is DOHVYOHYPAGMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-29(2)23-17(13-21(30)31)22(25)27-20(28-23)11-14-5-8-16(9-6-14)26-24(32)15-7-10-18(33-3)19(12-15)34-4/h5-10,12H,11,13H2,1-4H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 484.94 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11317721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).