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

C26H28ClN5O4 — CID 59514505

IUPAC2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O4/c1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18/h3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34)
InChIKeyNGQGKGLUXQOOTE-UHFFFAOYSA-N
MW509.99 g/mol
LogP3.50
Rot. Bonds8

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

2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid (PubChem CID 59514505) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
PubChem CID59514505
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O4/c1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18/h3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34)
InChIKeyNGQGKGLUXQOOTE-UHFFFAOYSA-N
XLogP3.50
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid (CID 59514505) is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
The InChIKey is NGQGKGLUXQOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18/h3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34).
What are the key properties of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid has a molecular weight of 509.99 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-morpholin-4-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).