CID 162033719

C37H54BCl4N10O10 — CID 162033719

IUPAC—
SMILESC.COCCOCC(=O)NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.COCCOCC(=O)O.NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.[3H][B]O
InChIInChI=1S/C18H23Cl2N5O4.C13H15Cl2N5O.C5H10O4.CH4.BH2O/c1-28-7-8-29-10-15(27)22-9-11(26)5-6-14-23-18(21)17(25-24-14)12-3-2-4-13(19)16(12)20;14-9-3-1-2-8(11(9)15)12-13(17)18-10(19-20-12)5-4-7(21)6-16;1-8-2-3-9-4-5(6)7;;1-2/h2-4,11,26H,5-10H2,1H3,(H,22,27)(H2,21,23,24);1-3,7,21H,4-6,16H2,(H2,17,18,19);2-4H2,1H3,(H,6,7);1H4;1-2H/i;;;;1T
InChIKeyQPDSMSLTHKELOA-JKSKNYFNSA-N
MW953.53 g/mol
LogP2.34
Rot. Bonds21

About CID 162033719

CID 162033719 (PubChem CID 162033719) has the molecular formula C37H54BCl4N10O10 and a molecular weight of 953.53 g/mol.

Molecular Properties

Compound NameCID 162033719
PubChem CID162033719
Molecular FormulaC37H54BCl4N10O10
Molecular Weight953.53 g/mol
Exact Mass951.30
IUPAC Name—
SMILESC.COCCOCC(=O)NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.COCCOCC(=O)O.NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.[3H][B]O
InChIInChI=1S/C18H23Cl2N5O4.C13H15Cl2N5O.C5H10O4.CH4.BH2O/c1-28-7-8-29-10-15(27)22-9-11(26)5-6-14-23-18(21)17(25-24-14)12-3-2-4-13(19)16(12)20;14-9-3-1-2-8(11(9)15)12-13(17)18-10(19-20-12)5-4-7(21)6-16;1-8-2-3-9-4-5(6)7;;1-2/h2-4,11,26H,5-10H2,1H3,(H,22,27)(H2,21,23,24);1-3,7,21H,4-6,16H2,(H2,17,18,19);2-4H2,1H3,(H,6,7);1H4;1-2H/i;;;;1T
InChIKeyQPDSMSLTHKELOA-JKSKNYFNSA-N
XLogP2.34
TPSA319.41 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.53
LogP ≤ 52.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
CID 126643299
4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
CID 147018459
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
CID 118166347
(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
CID 118166204
cyclohexane-1,2,3,4,5,6-hexol;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-propylpentanoic acid
CID 73437652
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
CID 118166248
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11421678
6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
CID 158135296
4-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-1-methoxybutan-2-ol;3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]oxypropane-1,2-diol;3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2,2-dimethylpropan-1-ol;2-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2,2-dimethylpropoxy]ethanol;2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]methyl]propane-1,3-diol;2-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propoxy]propane-1,3-diol;6-(2,3-dichlorophenyl)-3-[3-(1,3-dimethoxypropan-2-yloxy)propyl]-1,2,4-triazin-5-amine
CID 159419684
dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 158685091
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 118190245
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969

Frequently Asked Questions

What is the IUPAC name of CID 162033719?
The IUPAC name of CID 162033719 (CID 162033719) is not available.
What is the SMILES notation for CID 162033719?
The canonical SMILES for CID 162033719 is C.COCCOCC(=O)NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.COCCOCC(=O)O.NCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.[3H][B]O.
What is the InChIKey of CID 162033719?
The InChIKey is QPDSMSLTHKELOA-JKSKNYFNSA-N. The full InChI is InChI=1S/C18H23Cl2N5O4.C13H15Cl2N5O.C5H10O4.CH4.BH2O/c1-28-7-8-29-10-15(27)22-9-11(26)5-6-14-23-18(21)17(25-24-14)12-3-2-4-13(19)16(12)20;14-9-3-1-2-8(11(9)15)12-13(17)18-10(19-20-12)5-4-7(21)6-16;1-8-2-3-9-4-5(6)7;;1-2/h2-4,11,26H,5-10H2,1H3,(H,22,27)(H2,21,23,24);1-3,7,21H,4-6,16H2,(H2,17,18,19);2-4H2,1H3,(H,6,7);1H4;1-2H/i;;;;1T.
What are the key properties of CID 162033719?
CID 162033719 has a molecular weight of 953.53 g/mol, XLogP of 2.34, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162033719 is sourced from PubChem (CID 162033719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).