2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide

C23H24N6O2 — CID 162672339

IUPAC2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCCc1cc(Nc2ncc(C(=O)NC)c(N[C@H](CO)c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C23H24N6O2/c1-3-15-11-18(10-9-17(15)12-24)27-23-26-13-19(22(31)25-2)21(29-23)28-20(14-30)16-7-5-4-6-8-16/h4-11,13,20,30H,3,14H2,1-2H3,(H,25,31)(H2,26,27,28,29)/t20-/m1/s1
InChIKeyYBPNMUVFLXIRNQ-HXUWFJFHSA-N
MW416.49 g/mol
LogP3.16
Rot. Bonds8

About 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide

2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 162672339) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
PubChem CID162672339
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
SMILESCCc1cc(Nc2ncc(C(=O)NC)c(N[C@H](CO)c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C23H24N6O2/c1-3-15-11-18(10-9-17(15)12-24)27-23-26-13-19(22(31)25-2)21(29-23)28-20(14-30)16-7-5-4-6-8-16/h4-11,13,20,30H,3,14H2,1-2H3,(H,25,31)(H2,26,27,28,29)/t20-/m1/s1
InChIKeyYBPNMUVFLXIRNQ-HXUWFJFHSA-N
XLogP3.16
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide (CID 162672339) is 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide is CCc1cc(Nc2ncc(C(=O)NC)c(N[C@H](CO)c3ccccc3)n2)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is YBPNMUVFLXIRNQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-3-15-11-18(10-9-17(15)12-24)27-23-26-13-19(22(31)25-2)21(29-23)28-20(14-30)16-7-5-4-6-8-16/h4-11,13,20,30H,3,14H2,1-2H3,(H,25,31)(H2,26,27,28,29)/t20-/m1/s1.
What are the key properties of 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide?
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 162672339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).