2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C18H24N6O4S — CID 45133453

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCS(=O)(=O)C3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H24N6O4S/c1-27-15-4-2-13(3-5-15)19-16-21-17(20-14-6-11-29(25,26)12-14)23-18(22-16)24-7-9-28-10-8-24/h2-5,14H,6-12H2,1H3,(H2,19,20,21,22,23)
InChIKeyPATCOPZUJCFYQJ-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.06
Rot. Bonds6

About 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 45133453) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID45133453
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCS(=O)(=O)C3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H24N6O4S/c1-27-15-4-2-13(3-5-15)19-16-21-17(20-14-6-11-29(25,26)12-14)23-18(22-16)24-7-9-28-10-8-24/h2-5,14H,6-12H2,1H3,(H2,19,20,21,22,23)
InChIKeyPATCOPZUJCFYQJ-UHFFFAOYSA-N
XLogP1.06
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 35520657
4-N-(4-methoxyphenyl)-6-morpholin-4-yl-2-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
CID 39847827
2-N-(4-methoxyphenyl)-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580364
2-N-(4-chlorophenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477743
4-(azepan-1-yl)-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 39847912
1-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 42065578
2-N-(3,4-dimethoxyphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580158
2-N-(3,4-dimethylphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580298
2-N-(2-ethylphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477739
2-N-(4-methoxyphenyl)-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3146893
2-N-cyclopentyl-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 685113
2-N,4-N-bis(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 45136690

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 45133453) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCS(=O)(=O)C3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is PATCOPZUJCFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-27-15-4-2-13(3-5-15)19-16-21-17(20-14-6-11-29(25,26)12-14)23-18(22-16)24-7-9-28-10-8-24/h2-5,14H,6-12H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 420.50 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 45133453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).