4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C20H20BrClN6 — CID 19139169

IUPAC4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20BrClN6/c21-14-3-1-5-16(11-14)26-19-18(23)20(25-13-24-19)28-9-7-27(8-10-28)17-6-2-4-15(22)12-17/h1-6,11-13H,7-10,23H2,(H,24,25,26)
InChIKeyIWQSEURDUFWJLI-UHFFFAOYSA-N
MW459.78 g/mol
LogP4.54
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19139169) has the molecular formula C20H20BrClN6 and a molecular weight of 459.78 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19139169
Molecular FormulaC20H20BrClN6
Molecular Weight459.78 g/mol
Exact Mass458.06
IUPAC Name4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20BrClN6/c21-14-3-1-5-16(11-14)26-19-18(23)20(25-13-24-19)28-9-7-27(8-10-28)17-6-2-4-15(22)12-17/h1-6,11-13H,7-10,23H2,(H,24,25,26)
InChIKeyIWQSEURDUFWJLI-UHFFFAOYSA-N
XLogP4.54
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138641
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138227
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19139169) is 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is Nc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is IWQSEURDUFWJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN6/c21-14-3-1-5-16(11-14)26-19-18(23)20(25-13-24-19)28-9-7-27(8-10-28)17-6-2-4-15(22)12-17/h1-6,11-13H,7-10,23H2,(H,24,25,26).
What are the key properties of 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 459.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).