[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone

C18H18BrClFN5O — CID 59353531

IUPAC[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2Br)CC1
InChIInChI=1S/C18H18BrClFN5O/c19-13-10-22-18(23-12-3-4-15(21)14(20)9-12)24-16(13)25-5-7-26(8-6-25)17(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,22,23,24)
InChIKeyNJRCTEMCLXUIKJ-UHFFFAOYSA-N
MW454.73 g/mol
LogP3.83
Rot. Bonds4

About [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone

[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 59353531) has the molecular formula C18H18BrClFN5O and a molecular weight of 454.73 g/mol. Its IUPAC name is [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID59353531
Molecular FormulaC18H18BrClFN5O
Molecular Weight454.73 g/mol
Exact Mass453.04
IUPAC Name[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2Br)CC1
InChIInChI=1S/C18H18BrClFN5O/c19-13-10-22-18(23-12-3-4-15(21)14(20)9-12)24-16(13)25-5-7-26(8-6-25)17(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,22,23,24)
InChIKeyNJRCTEMCLXUIKJ-UHFFFAOYSA-N
XLogP3.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 59353943
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250754
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
4-[[5-bromo-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751569
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol
CID 59354474
ethyl (E)-3-[3-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353392
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
CID 59354561
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409

Frequently Asked Questions

What is the IUPAC name of [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone (CID 59353531) is [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2Br)CC1.
What is the InChIKey of [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is NJRCTEMCLXUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFN5O/c19-13-10-22-18(23-12-3-4-15(21)14(20)9-12)24-16(13)25-5-7-26(8-6-25)17(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,22,23,24).
What are the key properties of [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 454.73 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 59353531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).