1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea

C25H22ClF2N5O2 — CID 166634091

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F
InChIInChI=1S/C25H22ClF2N5O2/c1-2-35-23-13-22-18(12-21(23)28)24(31-14-30-22)29-10-9-15-3-5-16(6-4-15)32-25(34)33-17-7-8-20(27)19(26)11-17/h3-8,11-14H,2,9-10H2,1H3,(H,29,30,31)(H2,32,33,34)
InChIKeyUSDUGMLVLKUSBZ-UHFFFAOYSA-N
MW497.93 g/mol
LogP6.26
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (PubChem CID 166634091) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
PubChem CID166634091
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F
InChIInChI=1S/C25H22ClF2N5O2/c1-2-35-23-13-22-18(12-21(23)28)24(31-14-30-22)29-10-9-15-3-5-16(6-4-15)32-25(34)33-17-7-8-20(27)19(26)11-17/h3-8,11-14H,2,9-10H2,1H3,(H,29,30,31)(H2,32,33,34)
InChIKeyUSDUGMLVLKUSBZ-UHFFFAOYSA-N
XLogP6.26
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 99811987
1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
CID 162663780
6-chloro-N-[2-(4-ethoxyphenyl)ethyl]quinazolin-4-amine
CID 23631998
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-2-yl]-3-phenylurea
CID 59268828
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
CID 155542371
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (CID 166634091) is 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea is CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The InChIKey is USDUGMLVLKUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-2-35-23-13-22-18(12-21(23)28)24(31-14-30-22)29-10-9-15-3-5-16(6-4-15)32-25(34)33-17-7-8-20(27)19(26)11-17/h3-8,11-14H,2,9-10H2,1H3,(H,29,30,31)(H2,32,33,34).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea has a molecular weight of 497.93 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea is sourced from PubChem (CID 166634091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).