2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate

C12H21ClN6O3 — CID 21434566

IUPAC2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1
InChIInChI=1S/C12H21ClN6O3/c1-3-14-12(20)22-8-6-16-11-18-9(13)17-10(19-11)15-5-4-7-21-2/h3-8H2,1-2H3,(H,14,20)(H2,15,16,17,18,19)
InChIKeyKPNXBQGUPKQIPY-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.13
Rot. Bonds10

About 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate

2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate (PubChem CID 21434566) has the molecular formula C12H21ClN6O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate
PubChem CID21434566
Molecular FormulaC12H21ClN6O3
Molecular Weight332.79 g/mol
Exact Mass332.14
IUPAC Name2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1
InChIInChI=1S/C12H21ClN6O3/c1-3-14-12(20)22-8-6-16-11-18-9(13)17-10(19-11)15-5-4-7-21-2/h3-8H2,1-2H3,(H,14,20)(H2,15,16,17,18,19)
InChIKeyKPNXBQGUPKQIPY-UHFFFAOYSA-N
XLogP1.13
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate
CID 21434514
6-chloro-2-N-(3-methoxypropyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80772028
2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-propan-2-ylcarbamate
CID 21434532
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-(3,4-dichlorophenyl)carbamate
CID 27378837
6-chloro-4-N-(3-methoxypropyl)-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822079
2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-N-ethylacetamide
CID 80786907
2-[3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propoxy]ethanol
CID 106311585
S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate
CID 21434523
N,N-diethyl-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109323908
4-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-1-methoxybutan-2-ol
CID 106248811
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]ethyl carbamate
CID 83204945
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-N-ethylacetamide
CID 80786906

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate?
The IUPAC name of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate (CID 21434566) is 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate.
What is the SMILES notation for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate?
The canonical SMILES for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate is CCNC(=O)OCCNc1nc(Cl)nc(NCCCOC)n1.
What is the InChIKey of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate?
The InChIKey is KPNXBQGUPKQIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN6O3/c1-3-14-12(20)22-8-6-16-11-18-9(13)17-10(19-11)15-5-4-7-21-2/h3-8H2,1-2H3,(H,14,20)(H2,15,16,17,18,19).
What are the key properties of 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate?
2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate has a molecular weight of 332.79 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]amino]ethyl N-ethylcarbamate is sourced from PubChem (CID 21434566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).