8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine

C20H21BrClFN4 — CID 135382419

IUPAC8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C(C)(C)C
InChIInChI=1S/C20H21BrClFN4/c1-11(20(2,3)4)24-18-13-6-5-7-14(21)17(13)26-19(27-18)25-12-8-9-16(23)15(22)10-12/h5-11H,1-4H3,(H2,24,25,26,27)/t11-/m1/s1
InChIKeyPVXCNXPCBBVYTP-LLVKDONJSA-N
MW451.77 g/mol
LogP6.77
Rot. Bonds4

About 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine

8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine (PubChem CID 135382419) has the molecular formula C20H21BrClFN4 and a molecular weight of 451.77 g/mol. Its IUPAC name is 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
PubChem CID135382419
Molecular FormulaC20H21BrClFN4
Molecular Weight451.77 g/mol
Exact Mass450.06
IUPAC Name8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C(C)(C)C
InChIInChI=1S/C20H21BrClFN4/c1-11(20(2,3)4)24-18-13-6-5-7-14(21)17(13)26-19(27-18)25-12-8-9-16(23)15(22)10-12/h5-11H,1-4H3,(H2,24,25,26,27)/t11-/m1/s1
InChIKeyPVXCNXPCBBVYTP-LLVKDONJSA-N
XLogP6.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine 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

8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046228
8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474284
2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
CID 135382678
2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
CID 164754266
4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
CID 160517169
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
CID 21003823
6-tert-butyl-2-N-(3-chloro-4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 167767387
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861440
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
N-(3-chloro-4-fluorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62861592
6-bromo-2-chloro-N-(3-chloro-4-fluorophenyl)-8-methylquinazolin-4-amine
CID 137442753
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine?
The IUPAC name of 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine (CID 135382419) is 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine?
The canonical SMILES for 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine is C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C(C)(C)C.
What is the InChIKey of 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine?
The InChIKey is PVXCNXPCBBVYTP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21BrClFN4/c1-11(20(2,3)4)24-18-13-6-5-7-14(21)17(13)26-19(27-18)25-12-8-9-16(23)15(22)10-12/h5-11H,1-4H3,(H2,24,25,26,27)/t11-/m1/s1.
What are the key properties of 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine?
8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine has a molecular weight of 451.77 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 135382419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).