2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine

C9H16ClN5O — CID 67709782

IUPAC2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCCNc1ncnc(NCCCl)n1
InChIInChI=1S/C9H16ClN5O/c1-16-6-2-4-11-8-13-7-14-9(15-8)12-5-3-10/h7H,2-6H2,1H3,(H2,11,12,13,14,15)
InChIKeyYYCYNJYRDUKJQH-UHFFFAOYSA-N
MW245.71 g/mol
LogP0.97
Rot. Bonds8

About 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine

2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67709782) has the molecular formula C9H16ClN5O and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine
PubChem CID67709782
Molecular FormulaC9H16ClN5O
Molecular Weight245.71 g/mol
Exact Mass245.10
IUPAC Name2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCCNc1ncnc(NCCCl)n1
InChIInChI=1S/C9H16ClN5O/c1-16-6-2-4-11-8-13-7-14-9(15-8)12-5-3-10/h7H,2-6H2,1H3,(H2,11,12,13,14,15)
InChIKeyYYCYNJYRDUKJQH-UHFFFAOYSA-N
XLogP0.97
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-methoxypropyl)pyrimidin-2-amine
CID 154776272
6-chloro-2-N-(3-methoxypropyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80772028
5-bromo-4-methoxy-N-(4-methoxybutyl)pyrimidin-2-amine
CID 103745831
5-fluoro-4-N-(3-methoxypropyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773233
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
N-(3-methoxypropyl)-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3,5-triazin-2-amine
CID 23536532
2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
4-N-(3-methoxypropyl)-5-methylpyrimidine-4,6-diamine
CID 80772369
5-fluoro-N-(4-methoxybutyl)pyrimidin-2-amine
CID 115749945
4-methoxy-N-[3-(2-methoxyethoxy)propyl]pyrimidin-2-amine
CID 78818903
N-(3-methoxypropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112636619

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine (CID 67709782) is 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine is COCCCNc1ncnc(NCCCl)n1.
What is the InChIKey of 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YYCYNJYRDUKJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O/c1-16-6-2-4-11-8-13-7-14-9(15-8)12-5-3-10/h7H,2-6H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine?
2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 245.71 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloroethyl)-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67709782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).