(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione

C32H28F2N12O4 — CID 99665915

IUPAC(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCO3)C(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C(=O)N1Cc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H28F2N12O4/c1-32(17-2-11-22-23(14-17)50-13-12-49-22)26(47)45(15-24-39-27(35)43-29(41-24)37-20-7-3-18(33)4-8-20)31(48)46(32)16-25-40-28(36)44-30(42-25)38-21-9-5-19(34)6-10-21/h2-11,14H,12-13,15-16H2,1H3,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/t32-/m0/s1
InChIKeyDUESSLYICCNYOD-YTTGMZPUSA-N
MW682.65 g/mol
LogP3.64
Rot. Bonds9

About (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione

(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 99665915) has the molecular formula C32H28F2N12O4 and a molecular weight of 682.65 g/mol. Its IUPAC name is (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
PubChem CID99665915
Molecular FormulaC32H28F2N12O4
Molecular Weight682.65 g/mol
Exact Mass682.23
IUPAC Name(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCO3)C(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C(=O)N1Cc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H28F2N12O4/c1-32(17-2-11-22-23(14-17)50-13-12-49-22)26(47)45(15-24-39-27(35)43-29(41-24)37-20-7-3-18(33)4-8-20)31(48)46(32)16-25-40-28(36)44-30(42-25)38-21-9-5-19(34)6-10-21/h2-11,14H,12-13,15-16H2,1H3,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/t32-/m0/s1
InChIKeyDUESSLYICCNYOD-YTTGMZPUSA-N
XLogP3.64
TPSA212.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 40799359
(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9451386
2-N-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 47027274
(5R)-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
CID 41105232
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601687
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 41184818
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 41136858
ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33376946

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione (CID 99665915) is (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCCO3)C(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C(=O)N1Cc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?
The InChIKey is DUESSLYICCNYOD-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H28F2N12O4/c1-32(17-2-11-22-23(14-17)50-13-12-49-22)26(47)45(15-24-39-27(35)43-29(41-24)37-20-7-3-18(33)4-8-20)31(48)46(32)16-25-40-28(36)44-30(42-25)38-21-9-5-19(34)6-10-21/h2-11,14H,12-13,15-16H2,1H3,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/t32-/m0/s1.
What are the key properties of (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione?
(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 682.65 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 99665915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).