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

C29H30N6O4 — CID 59514503

IUPAC2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C29H30N6O4/c1-34(2)27-22(18-26(36)37)28(35-13-15-39-16-14-35)33-25(32-27)17-19-7-10-21(11-8-19)30-29(38)24-12-9-20-5-3-4-6-23(20)31-24/h3-12H,13-18H2,1-2H3,(H,30,38)(H,36,37)
InChIKeyIYUKKWWMERQQPQ-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.40
Rot. Bonds8

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

2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514503) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID59514503
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C29H30N6O4/c1-34(2)27-22(18-26(36)37)28(35-13-15-39-16-14-35)33-25(32-27)17-19-7-10-21(11-8-19)30-29(38)24-12-9-20-5-3-4-6-23(20)31-24/h3-12H,13-18H2,1-2H3,(H,30,38)(H,36,37)
InChIKeyIYUKKWWMERQQPQ-UHFFFAOYSA-N
XLogP3.40
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514503) is 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc(N2CCOCC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is IYUKKWWMERQQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-34(2)27-22(18-26(36)37)28(35-13-15-39-16-14-35)33-25(32-27)17-19-7-10-21(11-8-19)30-29(38)24-12-9-20-5-3-4-6-23(20)31-24/h3-12H,13-18H2,1-2H3,(H,30,38)(H,36,37).
What are the key properties of 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 526.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).