2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol

C17H24ClN5O3 — CID 1079427

IUPAC2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1ccc(CCNc2nc(Cl)nc(NC(C)(C)CO)n2)cc1OC
InChIInChI=1S/C17H24ClN5O3/c1-17(2,10-24)23-16-21-14(18)20-15(22-16)19-8-7-11-5-6-12(25-3)13(9-11)26-4/h5-6,9,24H,7-8,10H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyZDARREXJBMSJOY-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.38
Rot. Bonds9

About 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol

2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol (PubChem CID 1079427) has the molecular formula C17H24ClN5O3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
PubChem CID1079427
Molecular FormulaC17H24ClN5O3
Molecular Weight381.86 g/mol
Exact Mass381.16
IUPAC Name2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1ccc(CCNc2nc(Cl)nc(NC(C)(C)CO)n2)cc1OC
InChIInChI=1S/C17H24ClN5O3/c1-17(2,10-24)23-16-21-14(18)20-15(22-16)19-8-7-11-5-6-12(25-3)13(9-11)26-4/h5-6,9,24H,7-8,10H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyZDARREXJBMSJOY-UHFFFAOYSA-N
XLogP2.38
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol (CID 1079427) is 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol is COc1ccc(CCNc2nc(Cl)nc(NC(C)(C)CO)n2)cc1OC.
What is the InChIKey of 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The InChIKey is ZDARREXJBMSJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O3/c1-17(2,10-24)23-16-21-14(18)20-15(22-16)19-8-7-11-5-6-12(25-3)13(9-11)26-4/h5-6,9,24H,7-8,10H2,1-4H3,(H2,19,20,21,22,23).
What are the key properties of 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol has a molecular weight of 381.86 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 1079427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).