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

C21H32N6O3 — CID 126457005

IUPAC2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1ccc(CCNc2nc(NC(C)(C)CO)nc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C21H32N6O3/c1-21(2,14-28)26-19-23-18(24-20(25-19)27-11-5-6-12-27)22-10-9-15-7-8-16(29-3)17(13-15)30-4/h7-8,13,28H,5-6,9-12,14H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyUTBFZEVRVKQSMM-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.33
Rot. Bonds10

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

2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol (PubChem CID 126457005) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
PubChem CID126457005
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1ccc(CCNc2nc(NC(C)(C)CO)nc(N3CCCC3)n2)cc1OC
InChIInChI=1S/C21H32N6O3/c1-21(2,14-28)26-19-23-18(24-20(25-19)27-11-5-6-12-27)22-10-9-15-7-8-16(29-3)17(13-15)30-4/h7-8,13,28H,5-6,9-12,14H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyUTBFZEVRVKQSMM-UHFFFAOYSA-N
XLogP2.33
TPSA104.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol (CID 126457005) is 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol is COc1ccc(CCNc2nc(NC(C)(C)CO)nc(N3CCCC3)n2)cc1OC.
What is the InChIKey of 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
The InChIKey is UTBFZEVRVKQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-21(2,14-28)26-19-23-18(24-20(25-19)27-11-5-6-12-27)22-10-9-15-7-8-16(29-3)17(13-15)30-4/h7-8,13,28H,5-6,9-12,14H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol?
2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 126457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).