1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea

C27H22N4O4 — CID 54580366

IUPAC1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c2cc1OC
InChIInChI=1S/C27H22N4O4/c1-33-24-14-22-23(15-25(24)34-2)28-16-29-26(22)35-21-11-9-19(10-12-21)30-27(32)31-20-8-7-17-5-3-4-6-18(17)13-20/h3-16H,1-2H3,(H2,30,31,32)
InChIKeyWLMMENNFVTVIKM-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.24
Rot. Bonds6

About 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea (PubChem CID 54580366) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
PubChem CID54580366
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c2cc1OC
InChIInChI=1S/C27H22N4O4/c1-33-24-14-22-23(15-25(24)34-2)28-16-29-26(22)35-21-11-9-19(10-12-21)30-27(32)31-20-8-7-17-5-3-4-6-18(17)13-20/h3-16H,1-2H3,(H2,30,31,32)
InChIKeyWLMMENNFVTVIKM-UHFFFAOYSA-N
XLogP6.24
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea (CID 54580366) is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea is COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea?
The InChIKey is WLMMENNFVTVIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-33-24-14-22-23(15-25(24)34-2)28-16-29-26(22)35-21-11-9-19(10-12-21)30-27(32)31-20-8-7-17-5-3-4-6-18(17)13-20/h3-16H,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea?
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea has a molecular weight of 466.50 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 54580366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).