5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine

C30H27Br2Cl3F2N12 — CID 159276291

IUPAC5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine
SMILESFc1ccc(Nc2ncc(Br)c(Cl)n2)cc1Cl.Fc1ccc(Nc2ncc(Br)c(NCCn3ccnc3)n2)cc1Cl.NCCn1ccnc1
InChIInChI=1S/C15H13BrClFN6.C10H5BrCl2FN3.C5H9N3/c16-11-8-21-15(22-10-1-2-13(18)12(17)7-10)23-14(11)20-4-6-24-5-3-19-9-24;11-6-4-15-10(17-9(6)13)16-5-1-2-8(14)7(12)3-5;6-1-3-8-4-2-7-5-8/h1-3,5,7-9H,4,6H2,(H2,20,21,22,23);1-4H,(H,15,16,17);2,4-5H,1,3,6H2
InChIKeyKYIRODVBKAYNRO-UHFFFAOYSA-N
MW859.79 g/mol
LogP8.35
Rot. Bonds10

About 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine

5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine (PubChem CID 159276291) has the molecular formula C30H27Br2Cl3F2N12 and a molecular weight of 859.79 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine.

Molecular Properties

Compound Name5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine
PubChem CID159276291
Molecular FormulaC30H27Br2Cl3F2N12
Molecular Weight859.79 g/mol
Exact Mass855.99
IUPAC Name5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine
SMILESFc1ccc(Nc2ncc(Br)c(Cl)n2)cc1Cl.Fc1ccc(Nc2ncc(Br)c(NCCn3ccnc3)n2)cc1Cl.NCCn1ccnc1
InChIInChI=1S/C15H13BrClFN6.C10H5BrCl2FN3.C5H9N3/c16-11-8-21-15(22-10-1-2-13(18)12(17)7-10)23-14(11)20-4-6-24-5-3-19-9-24;11-6-4-15-10(17-9(6)13)16-5-1-2-8(14)7(12)3-5;6-1-3-8-4-2-7-5-8/h1-3,5,7-9H,4,6H2,(H2,20,21,22,23);1-4H,(H,15,16,17);2,4-5H,1,3,6H2
InChIKeyKYIRODVBKAYNRO-UHFFFAOYSA-N
XLogP8.35
TPSA149.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.79
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine with MolForge

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Related Compounds

N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
methyl 3-amino-5-[[5-bromo-4-(2-imidazol-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
CID 68820359
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
5-bromo-4-chloro-N-(3,4-dichlorophenyl)pyrimidin-2-amine
CID 168509794
4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820842
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
5-bromo-3-fluoro-N-(2-imidazol-1-ylethyl)pyridin-2-amine
CID 104923734
2-hydrazinyl-N-(2-imidazol-1-ylethyl)-5-methylpyrimidin-4-amine
CID 80896447
N-(3-chloro-4-fluorophenyl)-7-methylpurin-2-amine
CID 167986934
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
5-bromo-N-(2-imidazol-1-ylethyl)-4-methoxypyrimidin-2-amine
CID 113434060

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine?
The IUPAC name of 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine (CID 159276291) is 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine.
What is the SMILES notation for 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine?
The canonical SMILES for 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine is Fc1ccc(Nc2ncc(Br)c(Cl)n2)cc1Cl.Fc1ccc(Nc2ncc(Br)c(NCCn3ccnc3)n2)cc1Cl.NCCn1ccnc1.
What is the InChIKey of 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine?
The InChIKey is KYIRODVBKAYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN6.C10H5BrCl2FN3.C5H9N3/c16-11-8-21-15(22-10-1-2-13(18)12(17)7-10)23-14(11)20-4-6-24-5-3-19-9-24;11-6-4-15-10(17-9(6)13)16-5-1-2-8(14)7(12)3-5;6-1-3-8-4-2-7-5-8/h1-3,5,7-9H,4,6H2,(H2,20,21,22,23);1-4H,(H,15,16,17);2,4-5H,1,3,6H2.
What are the key properties of 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine?
5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine has a molecular weight of 859.79 g/mol, XLogP of 8.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-(3-chloro-4-fluorophenyl)pyrimidin-2-amine;5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(2-imidazol-1-ylethyl)pyrimidine-2,4-diamine;2-imidazol-1-ylethanamine is sourced from PubChem (CID 159276291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).