2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C26H24ClN5O3 — CID 59514552

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C26H24ClN5O3/c1-31(2)25-19(15-23(33)34)24(27)29-22(30-25)14-16-8-11-18(12-9-16)32(3)26(35)21-13-10-17-6-4-5-7-20(17)28-21/h4-13H,14-15H2,1-3H3,(H,33,34)
InChIKeyPQGRUTNIWMJZSZ-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514552) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID59514552
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C26H24ClN5O3/c1-31(2)25-19(15-23(33)34)24(27)29-22(30-25)14-16-8-11-18(12-9-16)32(3)26(35)21-13-10-17-6-4-5-7-20(17)28-21/h4-13H,14-15H2,1-3H3,(H,33,34)
InChIKeyPQGRUTNIWMJZSZ-UHFFFAOYSA-N
XLogP4.24
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514552) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(N(C)C(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is PQGRUTNIWMJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-31(2)25-19(15-23(33)34)24(27)29-22(30-25)14-16-8-11-18(12-9-16)32(3)26(35)21-13-10-17-6-4-5-7-20(17)28-21/h4-13H,14-15H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 489.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).