[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide

C14H23N7O2 — CID 118122181

IUPAC[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)(C)C)nc(N(C#N)CC(=O)CO)n1
InChIInChI=1S/C14H23N7O2/c1-9(2)16-11-17-12(20-14(3,4)5)19-13(18-11)21(8-15)6-10(23)7-22/h9,22H,6-7H2,1-5H3,(H2,16,17,18,19,20)
InChIKeyUSZDPYMVQNPBDL-UHFFFAOYSA-N
MW321.39 g/mol
LogP0.75
Rot. Bonds7

About [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide

[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide (PubChem CID 118122181) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide.

Molecular Properties

Compound Name[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
PubChem CID118122181
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)(C)C)nc(N(C#N)CC(=O)CO)n1
InChIInChI=1S/C14H23N7O2/c1-9(2)16-11-17-12(20-14(3,4)5)19-13(18-11)21(8-15)6-10(23)7-22/h9,22H,6-7H2,1-5H3,(H2,16,17,18,19,20)
InChIKeyUSZDPYMVQNPBDL-UHFFFAOYSA-N
XLogP0.75
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The IUPAC name of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide (CID 118122181) is [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide.
What is the SMILES notation for [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The canonical SMILES for [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide is CC(C)Nc1nc(NC(C)(C)C)nc(N(C#N)CC(=O)CO)n1.
What is the InChIKey of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The InChIKey is USZDPYMVQNPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-9(2)16-11-17-12(20-14(3,4)5)19-13(18-11)21(8-15)6-10(23)7-22/h9,22H,6-7H2,1-5H3,(H2,16,17,18,19,20).
What are the key properties of [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
[4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide has a molecular weight of 321.39 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide is sourced from PubChem (CID 118122181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).