6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

C28H28FN7O3 — CID 42605628

IUPAC6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCOc1ccc(Cn2c(NCCN3Cc4ccccc4N=C3N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C28H28FN7O3/c1-39-23-12-8-20(9-13-23)16-35-26(31-14-15-34-18-21-4-2-3-5-24(21)32-25(34)30)33-27(37)36(28(35)38)17-19-6-10-22(29)11-7-19/h2-13H,14-18H2,1H3,(H2,30,32)(H,31,33,37)
InChIKeyQSBXSAONQJXWHS-UHFFFAOYSA-N
MW529.58 g/mol
LogP2.52
Rot. Bonds9

About 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 42605628) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID42605628
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCOc1ccc(Cn2c(NCCN3Cc4ccccc4N=C3N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C28H28FN7O3/c1-39-23-12-8-20(9-13-23)16-35-26(31-14-15-34-18-21-4-2-3-5-24(21)32-25(34)30)33-27(37)36(28(35)38)17-19-6-10-22(29)11-7-19/h2-13H,14-18H2,1H3,(H2,30,32)(H,31,33,37)
InChIKeyQSBXSAONQJXWHS-UHFFFAOYSA-N
XLogP2.52
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (CID 42605628) is 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is COc1ccc(Cn2c(NCCN3Cc4ccccc4N=C3N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is QSBXSAONQJXWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-39-23-12-8-20(9-13-23)16-35-26(31-14-15-34-18-21-4-2-3-5-24(21)32-25(34)30)33-27(37)36(28(35)38)17-19-6-10-22(29)11-7-19/h2-13H,14-18H2,1H3,(H2,30,32)(H,31,33,37).
What are the key properties of 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 529.58 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 42605628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).