2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid

C26H27Cl2N5O4 — CID 59514492

IUPAC2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H27Cl2N5O4/c1-32(2)24-19(15-23(34)35)25(33-9-11-37-12-10-33)31-22(30-24)13-16-3-6-18(7-4-16)29-26(36)17-5-8-20(27)21(28)14-17/h3-8,14H,9-13,15H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyIVOAQFSTFIFFRD-UHFFFAOYSA-N
MW544.44 g/mol
LogP4.16
Rot. Bonds8

About 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid (PubChem CID 59514492) has the molecular formula C26H27Cl2N5O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
PubChem CID59514492
Molecular FormulaC26H27Cl2N5O4
Molecular Weight544.44 g/mol
Exact Mass543.14
IUPAC Name2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H27Cl2N5O4/c1-32(2)24-19(15-23(34)35)25(33-9-11-37-12-10-33)31-22(30-24)13-16-3-6-18(7-4-16)29-26(36)17-5-8-20(27)21(28)14-17/h3-8,14H,9-13,15H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyIVOAQFSTFIFFRD-UHFFFAOYSA-N
XLogP4.16
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.16
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-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid (CID 59514492) is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCOCC2)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The InChIKey is IVOAQFSTFIFFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4/c1-32(2)24-19(15-23(34)35)25(33-9-11-37-12-10-33)31-22(30-24)13-16-3-6-18(7-4-16)29-26(36)17-5-8-20(27)21(28)14-17/h3-8,14H,9-13,15H2,1-2H3,(H,29,36)(H,34,35).
What are the key properties of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid has a molecular weight of 544.44 g/mol, XLogP of 4.16, 8 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-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).