(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C19H14Cl3N5O3 — CID 12986829

IUPAC(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](Nc2cc(Cl)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H14Cl3N5O3/c20-12-7-23-8-13(21)17(12)18(28)26-11-3-1-10(2-4-11)5-14(19(29)30)27-16-6-15(22)24-9-25-16/h1-4,6-9,14H,5H2,(H,26,28)(H,29,30)(H,24,25,27)/t14-/m0/s1
InChIKeyPEUYXPQMQXMEHJ-AWEZNQCLSA-N
MW466.71 g/mol
LogP4.19
Rot. Bonds7

About (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 12986829) has the molecular formula C19H14Cl3N5O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID12986829
Molecular FormulaC19H14Cl3N5O3
Molecular Weight466.71 g/mol
Exact Mass465.02
IUPAC Name(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](Nc2cc(Cl)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H14Cl3N5O3/c20-12-7-23-8-13(21)17(12)18(28)26-11-3-1-10(2-4-11)5-14(19(29)30)27-16-6-15(22)24-9-25-16/h1-4,6-9,14H,5H2,(H,26,28)(H,29,30)(H,24,25,27)/t14-/m0/s1
InChIKeyPEUYXPQMQXMEHJ-AWEZNQCLSA-N
XLogP4.19
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 12986829) is (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](Nc2cc(Cl)ncn2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is PEUYXPQMQXMEHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14Cl3N5O3/c20-12-7-23-8-13(21)17(12)18(28)26-11-3-1-10(2-4-11)5-14(19(29)30)27-16-6-15(22)24-9-25-16/h1-4,6-9,14H,5H2,(H,26,28)(H,29,30)(H,24,25,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 466.71 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 12986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).