3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C19H23N7O2 — CID 46232472

IUPAC3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1
InChIInChI=1S/C19H23N7O2/c1-12-5-7-13(8-6-12)21-17-23-14(22-16(20)24-17)11-26-15(27)19(25-18(26)28)9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,25,28)(H3,20,21,22,23,24)
InChIKeyLYSQKWDUPSIMCD-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.26
Rot. Bonds4

About 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 46232472) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID46232472
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1
InChIInChI=1S/C19H23N7O2/c1-12-5-7-13(8-6-12)21-17-23-14(22-16(20)24-17)11-26-15(27)19(25-18(26)28)9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,25,28)(H3,20,21,22,23,24)
InChIKeyLYSQKWDUPSIMCD-UHFFFAOYSA-N
XLogP2.26
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 46232472) is 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1.
What is the InChIKey of 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LYSQKWDUPSIMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-12-5-7-13(8-6-12)21-17-23-14(22-16(20)24-17)11-26-15(27)19(25-18(26)28)9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,25,28)(H3,20,21,22,23,24).
What are the key properties of 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 381.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 46232472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).