1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea

C30H32FN5O4 — CID 59116859

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2C2CCNCC2)c(OC)c1
InChIInChI=1S/C30H32FN5O4/c1-19(28-34-25-7-5-4-6-24(25)29(37)36(28)22-14-16-32-17-15-22)35(26-13-12-23(39-2)18-27(26)40-3)30(38)33-21-10-8-20(31)9-11-21/h4-13,18-19,22,32H,14-17H2,1-3H3,(H,33,38)
InChIKeyPLTMLLFMMYMMRW-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.28
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea (PubChem CID 59116859) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea
PubChem CID59116859
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2C2CCNCC2)c(OC)c1
InChIInChI=1S/C30H32FN5O4/c1-19(28-34-25-7-5-4-6-24(25)29(37)36(28)22-14-16-32-17-15-22)35(26-13-12-23(39-2)18-27(26)40-3)30(38)33-21-10-8-20(31)9-11-21/h4-13,18-19,22,32H,14-17H2,1-3H3,(H,33,38)
InChIKeyPLTMLLFMMYMMRW-UHFFFAOYSA-N
XLogP5.28
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea with MolForge

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Related Compounds

3-(2-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
3-(2,4-dimethoxyphenyl)-2-(4-morpholinylmethyl)-4(3H)-quinazolinone
CID 991506
N-cyclopentyl-2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetamide
CID 3240643
N-(2,4-dimethoxyphenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3311104
3-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16002076
3-(2,4-dimethoxyphenyl)-2-[(E)-2-(3-fluorophenyl)vinyl]quinazolin-4(3H)-one
CID 20966972
3-(2,4-dimethoxyphenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4(3H)-one
CID 24761399
3-(2,4-dimethoxyphenyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-6-nitroquinazolin-4(3H)-one
CID 24761423
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 24882509
1-Benzyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 42720236
3-(2-Fluorophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720881
1-Benzyl-1-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 42722239

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea (CID 59116859) is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2C2CCNCC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea?
The InChIKey is PLTMLLFMMYMMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-19(28-34-25-7-5-4-6-24(25)29(37)36(28)22-14-16-32-17-15-22)35(26-13-12-23(39-2)18-27(26)40-3)30(38)33-21-10-8-20(31)9-11-21/h4-13,18-19,22,32H,14-17H2,1-3H3,(H,33,38).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea?
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea has a molecular weight of 545.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-(4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 59116859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).