4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one

C18H24IN5O2 — CID 136595789

IUPAC4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(=O)[nH]2)cc1CI
InChIInChI=1S/C18H24IN5O2/c1-26-15-9-8-14(10-12(15)11-19)21-17-22-16(23-18(25)24-17)20-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyNRWRQFTTWTTWFK-UHFFFAOYSA-N
MW469.33 g/mol
LogP3.99
Rot. Bonds6

About 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one

4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one (PubChem CID 136595789) has the molecular formula C18H24IN5O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one
PubChem CID136595789
Molecular FormulaC18H24IN5O2
Molecular Weight469.33 g/mol
Exact Mass469.10
IUPAC Name4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(=O)[nH]2)cc1CI
InChIInChI=1S/C18H24IN5O2/c1-26-15-9-8-14(10-12(15)11-19)21-17-22-16(23-18(25)24-17)20-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyNRWRQFTTWTTWFK-UHFFFAOYSA-N
XLogP3.99
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-cycloheptyl-6-[(1-ethylpyrrolidin-2-yl)methoxy]-4-N-[3-(iodomethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
CID 89388799
[5-(cyclopentylamino)-2-methoxyphenyl]methanol
CID 115744113
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
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
CID 71126090
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 112910612
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741
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-N-cycloheptyl-6-N-[3-(iodomethyl)-4-phenylmethoxyphenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
CID 89359948
4-[[4-(cycloheptylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
CID 11431395
2-N-cycloheptyl-6-N-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine iodide
CID 69485022

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one (CID 136595789) is 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one is COc1ccc(Nc2nc(NC3CCCCCC3)nc(=O)[nH]2)cc1CI.
What is the InChIKey of 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one?
The InChIKey is NRWRQFTTWTTWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN5O2/c1-26-15-9-8-14(10-12(15)11-19)21-17-22-16(23-18(25)24-17)20-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one?
4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one has a molecular weight of 469.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-6-[3-(iodomethyl)-4-methoxyanilino]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136595789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).