(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile

C18H18N6O — CID 94215476

IUPAC(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@H]1CC=CCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H18N6O/c19-11-14(15(25)12-7-3-1-4-8-12)16-22-17(20)24-18(23-16)21-13-9-5-2-6-10-13/h1-3,5-6,9-10,12,14H,4,7-8H2,(H3,20,21,22,23,24)/t12-,14+/m0/s1
InChIKeyCEFTWXOADVZPBM-GXTWGEPZSA-N
MW334.38 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile

(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile (PubChem CID 94215476) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile
PubChem CID94215476
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@H]1CC=CCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H18N6O/c19-11-14(15(25)12-7-3-1-4-8-12)16-22-17(20)24-18(23-16)21-13-9-5-2-6-10-13/h1-3,5-6,9-10,12,14H,4,7-8H2,(H3,20,21,22,23,24)/t12-,14+/m0/s1
InChIKeyCEFTWXOADVZPBM-GXTWGEPZSA-N
XLogP2.73
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile (CID 94215476) is (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile is N#C[C@H](C(=O)[C@H]1CC=CCC1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile?
The InChIKey is CEFTWXOADVZPBM-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H18N6O/c19-11-14(15(25)12-7-3-1-4-8-12)16-22-17(20)24-18(23-16)21-13-9-5-2-6-10-13/h1-3,5-6,9-10,12,14H,4,7-8H2,(H3,20,21,22,23,24)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile?
(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile has a molecular weight of 334.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-[(1R)-cyclohex-3-en-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 94215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).