3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

C25H23FN4O3 — CID 42720881

IUPAC3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCOc1ccccc1-n1c(C(C)N(C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O
InChIInChI=1S/C25H23FN4O3/c1-16(29(2)25(32)28-20-13-7-5-11-18(20)26)23-27-19-12-6-4-10-17(19)24(31)30(23)21-14-8-9-15-22(21)33-3/h4-16H,1-3H3,(H,28,32)
InChIKeyVWDQONXSWSXZKC-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.76
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (PubChem CID 42720881) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
PubChem CID42720881
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCOc1ccccc1-n1c(C(C)N(C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O
InChIInChI=1S/C25H23FN4O3/c1-16(29(2)25(32)28-20-13-7-5-11-18(20)26)23-27-19-12-6-4-10-17(19)24(31)30(23)21-14-8-9-15-22(21)33-3/h4-16H,1-3H3,(H,28,32)
InChIKeyVWDQONXSWSXZKC-UHFFFAOYSA-N
XLogP4.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The IUPAC name of 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (CID 42720881) is 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is COc1ccccc1-n1c(C(C)N(C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The InChIKey is VWDQONXSWSXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-16(29(2)25(32)28-20-13-7-5-11-18(20)26)23-27-19-12-6-4-10-17(19)24(31)30(23)21-14-8-9-15-22(21)33-3/h4-16H,1-3H3,(H,28,32).
What are the key properties of 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea has a molecular weight of 446.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is sourced from PubChem (CID 42720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).