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

C25H22ClN5O3 — CID 11477064

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C25H22ClN5O3/c1-31(2)24-18(14-22(32)33)23(26)29-21(30-24)13-15-7-10-17(11-8-15)27-25(34)20-12-9-16-5-3-4-6-19(16)28-20/h3-12H,13-14H2,1-2H3,(H,27,34)(H,32,33)
InChIKeyYUCAAEGJPQENEU-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.21
Rot. Bonds7

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

2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11477064) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11477064
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C25H22ClN5O3/c1-31(2)24-18(14-22(32)33)23(26)29-21(30-24)13-15-7-10-17(11-8-15)27-25(34)20-12-9-16-5-3-4-6-19(16)28-20/h3-12H,13-14H2,1-2H3,(H,27,34)(H,32,33)
InChIKeyYUCAAEGJPQENEU-UHFFFAOYSA-N
XLogP4.21
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11477064) is 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is YUCAAEGJPQENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-31(2)24-18(14-22(32)33)23(26)29-21(30-24)13-15-7-10-17(11-8-15)27-25(34)20-12-9-16-5-3-4-6-19(16)28-20/h3-12H,13-14H2,1-2H3,(H,27,34)(H,32,33).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 475.94 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).