2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol

C18H25ClN6O2 — CID 71126004

IUPAC2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESCOCNc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C18H25ClN6O2/c1-27-11-20-16-23-17(21-12-6-4-2-3-5-7-12)25-18(24-16)22-13-8-9-15(26)14(19)10-13/h8-10,12,26H,2-7,11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVVWKAMLVWKFFRE-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.12
Rot. Bonds7

About 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol

2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 71126004) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol
PubChem CID71126004
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESCOCNc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C18H25ClN6O2/c1-27-11-20-16-23-17(21-12-6-4-2-3-5-7-12)25-18(24-16)22-13-8-9-15(26)14(19)10-13/h8-10,12,26H,2-7,11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVVWKAMLVWKFFRE-UHFFFAOYSA-N
XLogP4.12
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[4-(cycloheptylamino)-6-[(1-methylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]phenol
CID 10321323
4-[[4-(1-aminohexan-3-ylamino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]-2-chlorophenol
CID 142876026
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-N-(piperidin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 11397006
tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
CID 11627558
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-methyl-1,3,5-triazine-2,4-diamine
CID 157445114
4-[[4-(cycloheptylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-2-fluorophenol
CID 71125999
6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
CID 158863825
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
CID 11466234
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine;ethane
CID 143126772
CID 87926427
CID 87926427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol (CID 71126004) is 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol is COCNc1nc(Nc2ccc(O)c(Cl)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is VVWKAMLVWKFFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-27-11-20-16-23-17(21-12-6-4-2-3-5-7-12)25-18(24-16)22-13-8-9-15(26)14(19)10-13/h8-10,12,26H,2-7,11H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol?
2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 392.89 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(cycloheptylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 71126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).