1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea

C25H22BrCl2FN6O — CID 56680549

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C25H22BrCl2FN6O/c26-21-14-18(3-7-22(21)29)32-24-20-13-17(4-8-23(20)30-15-31-24)34-25(36)33-16-1-5-19(6-2-16)35(11-9-27)12-10-28/h1-8,13-15H,9-12H2,(H,30,31,32)(H2,33,34,36)
InChIKeyDFZKNEISARNMDG-UHFFFAOYSA-N
MW592.30 g/mol
LogP7.20
Rot. Bonds9

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea (PubChem CID 56680549) has the molecular formula C25H22BrCl2FN6O and a molecular weight of 592.30 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea
PubChem CID56680549
Molecular FormulaC25H22BrCl2FN6O
Molecular Weight592.30 g/mol
Exact Mass590.04
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C25H22BrCl2FN6O/c26-21-14-18(3-7-22(21)29)32-24-20-13-17(4-8-23(20)30-15-31-24)34-25(36)33-16-1-5-19(6-2-16)35(11-9-27)12-10-28/h1-8,13-15H,9-12H2,(H,30,31,32)(H2,33,34,36)
InChIKeyDFZKNEISARNMDG-UHFFFAOYSA-N
XLogP7.20
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.30
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-[4-(3,4-difluoroanilino)quinazolin-6-yl]-2-(methylamino)acetamide
CID 19365861
4-N-(3-bromo-4-fluorophenyl)quinazoline-4,7-diamine
CID 104775655
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]benzamide
CID 142342734
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
2-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175738584
4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
CID 142342890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea (CID 56680549) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea is O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea?
The InChIKey is DFZKNEISARNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2FN6O/c26-21-14-18(3-7-22(21)29)32-24-20-13-17(4-8-23(20)30-15-31-24)34-25(36)33-16-1-5-19(6-2-16)35(11-9-27)12-10-28/h1-8,13-15H,9-12H2,(H,30,31,32)(H2,33,34,36).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea has a molecular weight of 592.30 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 56680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).