1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea

C24H22FN5O2 — CID 166633771

IUPAC1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea
SMILESCCOc1cc2ncnc(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIInChI=1S/C24H22FN5O2/c1-2-32-22-13-21-19(12-20(22)25)23(28-15-27-21)26-14-16-8-10-18(11-9-16)30-24(31)29-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,26,27,28)(H2,29,30,31)
InChIKeyBDVRFFAXYBXOLT-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.42
Rot. Bonds7

About 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea

1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea (PubChem CID 166633771) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea
PubChem CID166633771
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea
SMILESCCOc1cc2ncnc(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIInChI=1S/C24H22FN5O2/c1-2-32-22-13-21-19(12-20(22)25)23(28-15-27-21)26-14-16-8-10-18(11-9-16)30-24(31)29-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,26,27,28)(H2,29,30,31)
InChIKeyBDVRFFAXYBXOLT-UHFFFAOYSA-N
XLogP5.42
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea (CID 166633771) is 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea is CCOc1cc2ncnc(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F.
What is the InChIKey of 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea?
The InChIKey is BDVRFFAXYBXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-2-32-22-13-21-19(12-20(22)25)23(28-15-27-21)26-14-16-8-10-18(11-9-16)30-24(31)29-17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea?
1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea has a molecular weight of 431.47 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]methyl]phenyl]-3-phenylurea is sourced from PubChem (CID 166633771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).