8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

C20H19BrClFN4 — CID 155046228

IUPAC8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(NCc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C1CC1
InChIInChI=1S/C20H19BrClFN4/c1-11(13-6-7-13)25-19-14-3-2-4-15(21)18(14)26-20(27-19)24-10-12-5-8-17(23)16(22)9-12/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,24,25,26,27)/t11-/m1/s1
InChIKeyHBAMTELPMATNGJ-LLVKDONJSA-N
MW449.76 g/mol
LogP6.01
Rot. Bonds6

About 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (PubChem CID 155046228) has the molecular formula C20H19BrClFN4 and a molecular weight of 449.76 g/mol. Its IUPAC name is 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
PubChem CID155046228
Molecular FormulaC20H19BrClFN4
Molecular Weight449.76 g/mol
Exact Mass448.05
IUPAC Name8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(NCc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C1CC1
InChIInChI=1S/C20H19BrClFN4/c1-11(13-6-7-13)25-19-14-3-2-4-15(21)18(14)26-20(27-19)24-10-12-5-8-17(23)16(22)9-12/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,24,25,26,27)/t11-/m1/s1
InChIKeyHBAMTELPMATNGJ-LLVKDONJSA-N
XLogP6.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.76
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-2-N-(cyclobutylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046233
8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046229
8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine
CID 135382723
8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
CID 135382419
8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474284
2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
CID 164754266
2-N-[(2-chloro-3-methylphenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 162040458
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 62539575
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64623499
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 81145628
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyridin-2-amine
CID 106875693

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The IUPAC name of 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (CID 155046228) is 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is C[C@@H](Nc1nc(NCc2ccc(F)c(Cl)c2)nc2c(Br)cccc12)C1CC1.
What is the InChIKey of 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The InChIKey is HBAMTELPMATNGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19BrClFN4/c1-11(13-6-7-13)25-19-14-3-2-4-15(21)18(14)26-20(27-19)24-10-12-5-8-17(23)16(22)9-12/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,24,25,26,27)/t11-/m1/s1.
What are the key properties of 8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine has a molecular weight of 449.76 g/mol, XLogP of 6.01, 6 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)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 155046228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).