2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide

C30H57N9O3 — CID 59345615

IUPAC2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCC(C)N(CCNC(=O)c1nc(C(=O)NCCN(C(C)C)C(C)C)nc(C(=O)NCCN(C(C)C)C(C)C)n1)C(C)C
InChIInChI=1S/C30H57N9O3/c1-19(2)37(20(3)4)16-13-31-28(40)25-34-26(29(41)32-14-17-38(21(5)6)22(7)8)36-27(35-25)30(42)33-15-18-39(23(9)10)24(11)12/h19-24H,13-18H2,1-12H3,(H,31,40)(H,32,41)(H,33,42)
InChIKeyYNRYSQXLTKRELL-UHFFFAOYSA-N
MW591.85 g/mol
LogP2.42
Rot. Bonds18

About 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide

2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 59345615) has the molecular formula C30H57N9O3 and a molecular weight of 591.85 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID59345615
Molecular FormulaC30H57N9O3
Molecular Weight591.85 g/mol
Exact Mass591.46
IUPAC Name2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCC(C)N(CCNC(=O)c1nc(C(=O)NCCN(C(C)C)C(C)C)nc(C(=O)NCCN(C(C)C)C(C)C)n1)C(C)C
InChIInChI=1S/C30H57N9O3/c1-19(2)37(20(3)4)16-13-31-28(40)25-34-26(29(41)32-14-17-38(21(5)6)22(7)8)36-27(35-25)30(42)33-15-18-39(23(9)10)24(11)12/h19-24H,13-18H2,1-12H3,(H,31,40)(H,32,41)(H,33,42)
InChIKeyYNRYSQXLTKRELL-UHFFFAOYSA-N
XLogP2.42
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.85
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4,6-Bis(propan-2-ylamino)-1,3,5-triazine-2-carboxamide
CID 647855
2-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]-N,N-diethylacetamide
CID 658241
N-ethyl-4-(ethylamino)-6-methyl-1,3,5-triazine-2-carboxamide
CID 76316489
2-[[4-(dimethylamino)-6-[2-(dimethylamino)-2-oxoethyl]-1,3,5-triazin-2-yl]amino]-N-methylpropanamide
CID 176431637
2-[4-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 42929906
2,4,6-Tri(butylcarbamoyl)-1,3,5-triazine
CID 12040478
2-N,4-N-dibutyl-1,3,5-triazine-2,4-dicarboxamide
CID 118936452
2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 118936662
2-N,4-N,6-N-tributyl-2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 118936663
2-N,4-N,6-N-tripropyl-1,3,5-triazine-2,4,6-tricarboxamide
CID 121298982
2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-dicarboxamide
CID 140377572
N,4,6-tributyl-1,3,5-triazine-2-carboxamide
CID 140440054

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide (CID 59345615) is 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide is CC(C)N(CCNC(=O)c1nc(C(=O)NCCN(C(C)C)C(C)C)nc(C(=O)NCCN(C(C)C)C(C)C)n1)C(C)C.
What is the InChIKey of 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is YNRYSQXLTKRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N9O3/c1-19(2)37(20(3)4)16-13-31-28(40)25-34-26(29(41)32-14-17-38(21(5)6)22(7)8)36-27(35-25)30(42)33-15-18-39(23(9)10)24(11)12/h19-24H,13-18H2,1-12H3,(H,31,40)(H,32,41)(H,33,42).
What are the key properties of 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 591.85 g/mol, XLogP of 2.42, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[2-[di(propan-2-yl)amino]ethyl]-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 59345615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).