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

C49H71BrN16Sn — CID 158153790

IUPAC5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
SMILESC.CCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4cncnc4)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.CH4.Sn/c19-17-16(11-23-18(20)24-17)26-6-4-25(5-7-26)15-3-1-2-13(8-15)14-9-21-12-22-10-14;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;;/h1-3,8-12H,4-7H2,(H4,19,20,23,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;1H4;
InChIKeyFVLBIDADJGMOOW-UHFFFAOYSA-N
MW1082.83 g/mol
LogP8.32
Rot. Bonds15

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

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane (PubChem CID 158153790) has the molecular formula C49H71BrN16Sn and a molecular weight of 1082.83 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-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;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
PubChem CID158153790
Molecular FormulaC49H71BrN16Sn
Molecular Weight1082.83 g/mol
Exact Mass1082.43
IUPAC Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane
SMILESC.CCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4cncnc4)c3)CC2)c(N)n1.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.CH4.Sn/c19-17-16(11-23-18(20)24-17)26-6-4-25(5-7-26)15-3-1-2-13(8-15)14-9-21-12-22-10-14;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;;/h1-3,8-12H,4-7H2,(H4,19,20,23,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;1H4;
InChIKeyFVLBIDADJGMOOW-UHFFFAOYSA-N
XLogP8.32
TPSA220.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.83
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Related Compounds

5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
5-(3-Bromo-phenyl)-7-[6-(methyl-pyridin-3-ylmethyl-amino)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305631
5-[4-(3-Pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 138460276
5-[4-(3-Pyridin-3-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155528338
5-[4-(3-Pyridin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 155568330
US11530198, Example 95
CID 166611745
US11530198, Example 96
CID 166611747
US11530198, Example 97
CID 166611748
3-bromo-1,5-naphthyridine;5-methyl-6-(1,5-naphthyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 69643597
5-(3-Bromophenyl)-7-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 70303352
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3,5-dimethylphenyl)-4-N,6-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 158099409
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(2-ethylphenyl)-4-N,6-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 158138659

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-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;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane (CID 158153790) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-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;methane;5-[4-(3-pyrimidin-5-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;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane is C.CCCC[Sn](CCCC)(CCCC)c1ccncn1.Nc1ncc(N2CCN(c3cccc(-c4cncnc4)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;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
The InChIKey is FVLBIDADJGMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8.C14H17BrN6.C4H3N2.3C4H9.CH4.Sn/c19-17-16(11-23-18(20)24-17)26-6-4-25(5-7-26)15-3-1-2-13(8-15)14-9-21-12-22-10-14;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;;/h1-3,8-12H,4-7H2,(H4,19,20,23,24);1-3,8-9H,4-7H2,(H4,16,17,18,19);1-2,4H;3*1,3-4H2,2H3;1H4;.
What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane?
5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane has a molecular weight of 1082.83 g/mol, XLogP of 8.32, 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;methane;5-[4-(3-pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tributyl(pyrimidin-4-yl)stannane is sourced from PubChem (CID 158153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).