2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H15ClN4O3 — CID 95868518

IUPAC2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NC[C@@H](O)c3ccccc3Cl)n2)c1
InChIInChI=1S/C18H15ClN4O3/c19-13-4-2-1-3-12(13)16(24)10-22-18-21-8-6-14(23-18)15-9-11(17(25)26)5-7-20-15/h1-9,16,24H,10H2,(H,25,26)(H,21,22,23)/t16-/m1/s1
InChIKeyOXZAIKGGKIABFP-MRXNPFEDSA-N
MW370.80 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 95868518) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID95868518
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NC[C@@H](O)c3ccccc3Cl)n2)c1
InChIInChI=1S/C18H15ClN4O3/c19-13-4-2-1-3-12(13)16(24)10-22-18-21-8-6-14(23-18)15-9-11(17(25)26)5-7-20-15/h1-9,16,24H,10H2,(H,25,26)(H,21,22,23)/t16-/m1/s1
InChIKeyOXZAIKGGKIABFP-MRXNPFEDSA-N
XLogP3.04
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 95868518) is 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NC[C@@H](O)c3ccccc3Cl)n2)c1.
What is the InChIKey of 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is OXZAIKGGKIABFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-13-4-2-1-3-12(13)16(24)10-22-18-21-8-6-14(23-18)15-9-11(17(25)26)5-7-20-15/h1-9,16,24H,10H2,(H,25,26)(H,21,22,23)/t16-/m1/s1.
What are the key properties of 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 370.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95868518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).