2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C24H22Cl2N6O4 — CID 174288926

IUPAC2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C24H22Cl2N6O4/c1-13-30-22(27-8-9-33)21(23(31-13)32-18-5-3-2-4-15(18)24(34)35)29-12-20-28-11-19(36-20)16-10-14(25)6-7-17(16)26/h2-7,10-11,29,33H,8-9,12H2,1H3,(H,34,35)(H2,27,30,31,32)
InChIKeyYHLCVWVJEWDUME-UHFFFAOYSA-N
MW529.38 g/mol
LogP5.20
Rot. Bonds10

About 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174288926) has the molecular formula C24H22Cl2N6O4 and a molecular weight of 529.38 g/mol. Its IUPAC name is 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID174288926
Molecular FormulaC24H22Cl2N6O4
Molecular Weight529.38 g/mol
Exact Mass528.11
IUPAC Name2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C24H22Cl2N6O4/c1-13-30-22(27-8-9-33)21(23(31-13)32-18-5-3-2-4-15(18)24(34)35)29-12-20-28-11-19(36-20)16-10-14(25)6-7-17(16)26/h2-7,10-11,29,33H,8-9,12H2,1H3,(H,34,35)(H2,27,30,31,32)
InChIKeyYHLCVWVJEWDUME-UHFFFAOYSA-N
XLogP5.20
TPSA145.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.38
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174288957
2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289628
4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 174288995
4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 174289002
2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289616
2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289636
2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289726
2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289125
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289012
2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289141
2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid
CID 174289479
4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 174288142

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174288926) is 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCCO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YHLCVWVJEWDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O4/c1-13-30-22(27-8-9-33)21(23(31-13)32-18-5-3-2-4-15(18)24(34)35)29-12-20-28-11-19(36-20)16-10-14(25)6-7-17(16)26/h2-7,10-11,29,33H,8-9,12H2,1H3,(H,34,35)(H2,27,30,31,32).
What are the key properties of 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 529.38 g/mol, XLogP of 5.20, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174288926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).