N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide

C19H23N5O — CID 97099259

IUPACN-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide
SMILESCCN(C[C@H](C)C#N)C(=O)CNc1ccc(-c2nccc(C)n2)cc1
InChIInChI=1S/C19H23N5O/c1-4-24(13-14(2)11-20)18(25)12-22-17-7-5-16(6-8-17)19-21-10-9-15(3)23-19/h5-10,14,22H,4,12-13H2,1-3H3/t14-/m1/s1
InChIKeyZOEBFSCSVQHJFN-CQSZACIVSA-N
MW337.43 g/mol
LogP2.87
Rot. Bonds7

About N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide

N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide (PubChem CID 97099259) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide
PubChem CID97099259
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide
SMILESCCN(C[C@H](C)C#N)C(=O)CNc1ccc(-c2nccc(C)n2)cc1
InChIInChI=1S/C19H23N5O/c1-4-24(13-14(2)11-20)18(25)12-22-17-7-5-16(6-8-17)19-21-10-9-15(3)23-19/h5-10,14,22H,4,12-13H2,1-3H3/t14-/m1/s1
InChIKeyZOEBFSCSVQHJFN-CQSZACIVSA-N
XLogP2.87
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide (CID 97099259) is N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide is CCN(C[C@H](C)C#N)C(=O)CNc1ccc(-c2nccc(C)n2)cc1.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide?
The InChIKey is ZOEBFSCSVQHJFN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N5O/c1-4-24(13-14(2)11-20)18(25)12-22-17-7-5-16(6-8-17)19-21-10-9-15(3)23-19/h5-10,14,22H,4,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide?
N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide has a molecular weight of 337.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-ethyl-2-[4-(4-methylpyrimidin-2-yl)anilino]acetamide is sourced from PubChem (CID 97099259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).