1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol

C16H22Cl6N10O2 — CID 110178285

IUPAC1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCCNc2nc(NCC(C)O)nc(C(Cl)(Cl)Cl)n2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C16H22Cl6N10O2/c1-7(33)5-25-13-29-9(15(17,18)19)27-11(31-13)23-3-4-24-12-28-10(16(20,21)22)30-14(32-12)26-6-8(2)34/h7-8,33-34H,3-6H2,1-2H3,(H2,23,25,27,29,31)(H2,24,26,28,30,32)
InChIKeyBXPGQAVDUYMUHG-UHFFFAOYSA-N
MW599.14 g/mol
LogP2.82
Rot. Bonds11

About 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol

1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol (PubChem CID 110178285) has the molecular formula C16H22Cl6N10O2 and a molecular weight of 599.14 g/mol. Its IUPAC name is 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol
PubChem CID110178285
Molecular FormulaC16H22Cl6N10O2
Molecular Weight599.14 g/mol
Exact Mass596.01
IUPAC Name1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCCNc2nc(NCC(C)O)nc(C(Cl)(Cl)Cl)n2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C16H22Cl6N10O2/c1-7(33)5-25-13-29-9(15(17,18)19)27-11(31-13)23-3-4-24-12-28-10(16(20,21)22)30-14(32-12)26-6-8(2)34/h7-8,33-34H,3-6H2,1-2H3,(H2,23,25,27,29,31)(H2,24,26,28,30,32)
InChIKeyBXPGQAVDUYMUHG-UHFFFAOYSA-N
XLogP2.82
TPSA165.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol
CID 110178189
(2R)-1-[[4,8-bis(ethylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520316
1-[(4,6-dimethylpyrimidin-2-yl)amino]propan-2-ol
CID 43395852
1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 104594461
1-[[2-(2-hydroxypropylamino)-5,6-dimethylpyrimidin-4-yl]amino]propan-2-ol
CID 154786993
(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 134520352
1-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propan-2-ol
CID 62864552
1-[[4-(ethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 80779055
1-[[4-morpholin-4-yl-6-(propylamino)-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 80773597
2-N,4-N,6-N-tris(2,4,4,4-tetrachlorobutyl)-1,3,5-triazine-2,4,6-triamine
CID 21431084
1-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethylamino]propan-2-ol
CID 113430529
1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride
CID 134520291

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol (CID 110178285) is 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol is CC(O)CNc1nc(NCCNc2nc(NCC(C)O)nc(C(Cl)(Cl)Cl)n2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol?
The InChIKey is BXPGQAVDUYMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl6N10O2/c1-7(33)5-25-13-29-9(15(17,18)19)27-11(31-13)23-3-4-24-12-28-10(16(20,21)22)30-14(32-12)26-6-8(2)34/h7-8,33-34H,3-6H2,1-2H3,(H2,23,25,27,29,31)(H2,24,26,28,30,32).
What are the key properties of 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol?
1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol has a molecular weight of 599.14 g/mol, XLogP of 2.82, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 110178285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).