4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine

C20H21BrN6 — CID 19138641

IUPAC4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21BrN6/c21-15-5-4-6-16(13-15)25-19-18(22)20(24-14-23-19)27-11-9-26(10-12-27)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2,(H,23,24,25)
InChIKeyBREBTYLYOFNXPP-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.89
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 19138641) has the molecular formula C20H21BrN6 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID19138641
Molecular FormulaC20H21BrN6
Molecular Weight425.33 g/mol
Exact Mass424.10
IUPAC Name4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21BrN6/c21-15-5-4-6-16(13-15)25-19-18(22)20(24-14-23-19)27-11-9-26(10-12-27)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2,(H,23,24,25)
InChIKeyBREBTYLYOFNXPP-UHFFFAOYSA-N
XLogP3.89
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139169
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
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
4-N-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138559
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 19138641) is 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine is Nc1c(Nc2cccc(Br)c2)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is BREBTYLYOFNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6/c21-15-5-4-6-16(13-15)25-19-18(22)20(24-14-23-19)27-11-9-26(10-12-27)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2,(H,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 425.33 g/mol, XLogP of 3.89, 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-phenylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19138641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).