5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane

C48H67BrN16Sn — CID 161369141

IUPAC5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.Sn/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-2-5-4-6-3-1;3*1-3-4-2;/h1-5,10-12H,6-9H2,(H4,19,20,22,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;
InChIKeyVQFPSMSBDQUGOS-UHFFFAOYSA-N
MW1066.79 g/mol
LogP7.69
Rot. Bonds15

About 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane (PubChem CID 161369141) has the molecular formula C48H67BrN16Sn and a molecular weight of 1066.79 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
PubChem CID161369141
Molecular FormulaC48H67BrN16Sn
Molecular Weight1066.79 g/mol
Exact Mass1066.39
IUPAC Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.Sn/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-2-5-4-6-3-1;3*1-3-4-2;/h1-5,10-12H,6-9H2,(H4,19,20,22,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;
InChIKeyVQFPSMSBDQUGOS-UHFFFAOYSA-N
XLogP7.69
TPSA220.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.79
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane with MolForge

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Related Compounds

4-N-(3-bromophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328315
4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328365
4-[(3-Bromophenyl)amino]-6-[[2-(2-pyridyl)ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328366
N-(3-bromophenyl)-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 5328369
5-(3-Bromo-phenyl)-7-[6-(methyl-pyridin-3-ylmethyl-amino)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305631
4-N-(3-bromophenyl)-6-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328362
5-[4-(3-Pyrazin-2-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155531623
2-(5-Bromo-2-fluorophenyl)-4-[(phenethyl)(4-pyridyl)amino]-pteridine
CID 44432069
US11530198, Example 102
CID 137481267
N-(3-bromophenyl)-5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-2-pyrimidin-4-ylimidazol-4-amine
CID 17853987
N-(3-bromophenyl)-4-[4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)imidazol-2-yl]pyrimidin-2-amine
CID 17892749
2-(5-Bromo-2-fluorophenyl)-4-[4-(2-pyridyl)piperazin-1-yl]pteridine
CID 57742378

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
The IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane (CID 161369141) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane.
What is the SMILES notation for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
The canonical SMILES for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
The InChIKey is VQFPSMSBDQUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.Sn/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-2-5-4-6-3-1;3*1-3-4-2;/h1-5,10-12H,6-9H2,(H4,19,20,22,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;.
What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane has a molecular weight of 1066.79 g/mol, XLogP of 7.69, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane is sourced from PubChem (CID 161369141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).