N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide

C12H15Cl3N6O3 — CID 54343372

IUPACN-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1nc(NC(=O)CCCl)nc(NC(=O)CCCl)n1
InChIInChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)16-10-19-11(17-8(23)2-5-14)21-12(20-10)18-9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,21,22,23,24)
InChIKeyUANVRRXUBQVSKK-UHFFFAOYSA-N
MW397.65 g/mol
LogP1.57
Rot. Bonds9

About N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide

N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide (PubChem CID 54343372) has the molecular formula C12H15Cl3N6O3 and a molecular weight of 397.65 g/mol. Its IUPAC name is N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide
PubChem CID54343372
Molecular FormulaC12H15Cl3N6O3
Molecular Weight397.65 g/mol
Exact Mass396.03
IUPAC NameN-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1nc(NC(=O)CCCl)nc(NC(=O)CCCl)n1
InChIInChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)16-10-19-11(17-8(23)2-5-14)21-12(20-10)18-9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,21,22,23,24)
InChIKeyUANVRRXUBQVSKK-UHFFFAOYSA-N
XLogP1.57
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2H-tetrazol-5-yl)propanamide
CID 3253359
N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide
CID 54312470
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
N,3-dichloropropanamide
CID 12663090
3-chloro-N-(1H-pyrazol-5-yl)propanamide
CID 61394394
3-chloro-N-(1,2-thiazol-4-yl)propanamide
CID 164646364
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
CID 61251232
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-chloropropanamide
CID 60650220
N-bromo-3-chloropropanamide
CID 130655792
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
3-chloro-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 16795655
N-[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]butanamide
CID 21243162

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide?
The IUPAC name of N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide (CID 54343372) is N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide.
What is the SMILES notation for N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide?
The canonical SMILES for N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide is O=C(CCCl)Nc1nc(NC(=O)CCCl)nc(NC(=O)CCCl)n1.
What is the InChIKey of N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide?
The InChIKey is UANVRRXUBQVSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)16-10-19-11(17-8(23)2-5-14)21-12(20-10)18-9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,21,22,23,24).
What are the key properties of N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide?
N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide has a molecular weight of 397.65 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide is sourced from PubChem (CID 54343372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).