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

C13H21N7O2 — CID 118122174

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)CC(=O)CO)n1
InChIInChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)5-10(22)6-21/h8-9,21H,5-6H2,1-4H3,(H2,15,16,17,18,19)
InChIKeyBIVSATKMHFZAOE-UHFFFAOYSA-N
MW307.36 g/mol
LogP0.36
Rot. Bonds8

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

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide (PubChem CID 118122174) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
PubChem CID118122174
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)CC(=O)CO)n1
InChIInChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)5-10(22)6-21/h8-9,21H,5-6H2,1-4H3,(H2,15,16,17,18,19)
InChIKeyBIVSATKMHFZAOE-UHFFFAOYSA-N
XLogP0.36
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 50.36
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 [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide (CID 118122174) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide is CC(C)Nc1nc(NC(C)C)nc(N(C#N)CC(=O)CO)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
The InChIKey is BIVSATKMHFZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)5-10(22)6-21/h8-9,21H,5-6H2,1-4H3,(H2,15,16,17,18,19).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide has a molecular weight of 307.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-(3-hydroxy-2-oxopropyl)cyanamide is sourced from PubChem (CID 118122174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).