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

C12H15Cl3N6O3 — CID 54312470

IUPACN-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide
SMILESNc1nc(NC(=O)CCCl)nc(N(C(=O)CCCl)C(=O)CCCl)n1
InChIInChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)17-11-18-10(16)19-12(20-11)21(8(23)2-5-14)9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,22)
InChIKeySLWAZLVUHVTCRK-UHFFFAOYSA-N
MW397.65 g/mol
LogP1.14
Rot. Bonds8

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

N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide (PubChem CID 54312470) has the molecular formula C12H15Cl3N6O3 and a molecular weight of 397.65 g/mol. Its IUPAC name is N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide
PubChem CID54312470
Molecular FormulaC12H15Cl3N6O3
Molecular Weight397.65 g/mol
Exact Mass396.03
IUPAC NameN-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide
SMILESNc1nc(NC(=O)CCCl)nc(N(C(=O)CCCl)C(=O)CCCl)n1
InChIInChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)17-11-18-10(16)19-12(20-11)21(8(23)2-5-14)9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,22)
InChIKeySLWAZLVUHVTCRK-UHFFFAOYSA-N
XLogP1.14
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide?
The IUPAC name of N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide (CID 54312470) is N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide.
What is the SMILES notation for N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide?
The canonical SMILES for N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide is Nc1nc(NC(=O)CCCl)nc(N(C(=O)CCCl)C(=O)CCCl)n1.
What is the InChIKey of N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide?
The InChIKey is SLWAZLVUHVTCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N6O3/c13-4-1-7(22)17-11-18-10(16)19-12(20-11)21(8(23)2-5-14)9(24)3-6-15/h1-6H2,(H3,16,17,18,19,20,22).
What are the key properties of N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide?
N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide has a molecular weight of 397.65 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[bis(3-chloropropanoyl)amino]-1,3,5-triazin-2-yl]-3-chloropropanamide is sourced from PubChem (CID 54312470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).