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

C21H21ClN4O5 — CID 146403728

IUPAC1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NC(C)C)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C21H21ClN4O5/c1-11(2)25-21(27)26-14-5-4-12(8-13(14)22)31-20-17-15(23-10-24-20)9-16(28-3)18-19(17)30-7-6-29-18/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27)
InChIKeyJFJBMCJHVINJCG-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.39
Rot. Bonds5

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

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea (PubChem CID 146403728) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea
PubChem CID146403728
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NC(C)C)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C21H21ClN4O5/c1-11(2)25-21(27)26-14-5-4-12(8-13(14)22)31-20-17-15(23-10-24-20)9-16(28-3)18-19(17)30-7-6-29-18/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27)
InChIKeyJFJBMCJHVINJCG-UHFFFAOYSA-N
XLogP4.39
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea with MolForge

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Related Compounds

Krn-633
CID 9549295
M-475271
CID 5330175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329047
Src Inhibitor-5
CID 5330173
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 10113430
N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10165834
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10229538
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10279981
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(propan-2-yloxy)quinazolin-4-amine
CID 10288960
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
1-[2-Fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 146403681
N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330174

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-propan-2-ylurea?
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-propan-2-ylurea (CID 146403728) is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea.
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-propan-2-ylurea?
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-propan-2-ylurea is COc1cc2ncnc(Oc3ccc(NC(=O)NC(C)C)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-propan-2-ylurea?
The InChIKey is JFJBMCJHVINJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-11(2)25-21(27)26-14-5-4-12(8-13(14)22)31-20-17-15(23-10-24-20)9-16(28-3)18-19(17)30-7-6-29-18/h4-5,8-11H,6-7H2,1-3H3,(H2,25,26,27).
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-propan-2-ylurea?
1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-propan-2-ylurea has a molecular weight of 444.88 g/mol, XLogP of 4.39, 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-propan-2-ylurea is sourced from PubChem (CID 146403728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).