1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea

C24H19ClN4O5 — CID 146403807

IUPAC1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H19ClN4O5/c1-31-19-12-18-20(22-21(19)32-9-10-33-22)23(27-13-26-18)34-15-7-8-17(16(25)11-15)29-24(30)28-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H2,28,29,30)
InChIKeyBWFPCDBVNBBHLT-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.50
Rot. Bonds5

About 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea (PubChem CID 146403807) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea
PubChem CID146403807
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H19ClN4O5/c1-31-19-12-18-20(22-21(19)32-9-10-33-22)23(27-13-26-18)34-15-7-8-17(16(25)11-15)29-24(30)28-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H2,28,29,30)
InChIKeyBWFPCDBVNBBHLT-UHFFFAOYSA-N
XLogP5.50
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea (CID 146403807) is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea is COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)c2c2c1OCCO2.
What is the InChIKey of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea?
The InChIKey is BWFPCDBVNBBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-31-19-12-18-20(22-21(19)32-9-10-33-22)23(27-13-26-18)34-15-7-8-17(16(25)11-15)29-24(30)28-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H2,28,29,30).
What are the key properties of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea?
1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea has a molecular weight of 478.89 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-phenylurea is sourced from PubChem (CID 146403807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).