N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine

C22H20ClN5S — CID 52946367

IUPACN-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCC[C@H](C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIInChI=1S/C22H20ClN5S/c1-3-14(2)26-22-25-13-20(29-22)19-12-18(15-8-4-5-9-16(15)23)27-21(28-19)17-10-6-7-11-24-17/h4-14H,3H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeySTSWOANFFVWUHF-AWEZNQCLSA-N
MW421.96 g/mol
LogP6.19
Rot. Bonds6

About N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine

N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 52946367) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID52946367
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC NameN-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCC[C@H](C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIInChI=1S/C22H20ClN5S/c1-3-14(2)26-22-25-13-20(29-22)19-12-18(15-8-4-5-9-16(15)23)27-21(28-19)17-10-6-7-11-24-17/h4-14H,3H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeySTSWOANFFVWUHF-AWEZNQCLSA-N
XLogP6.19
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine (CID 52946367) is N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine is CC[C@H](C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is STSWOANFFVWUHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-3-14(2)26-22-25-13-20(29-22)19-12-18(15-8-4-5-9-16(15)23)27-21(28-19)17-10-6-7-11-24-17/h4-14H,3H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine?
N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 421.96 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[6-(2-chlorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 52946367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).