4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane

C41H50Br2N12O8 — CID 161218618

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane (PubChem CID 161218618) has the molecular formula C41H50Br2N12O8 and a molecular weight of 998.73 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane.

Molecular Properties

• Compound Name: 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane
• PubChem CID: 161218618
• Molecular Formula: C41H50Br2N12O8
• Molecular Weight: 998.73 g/mol
• Exact Mass: 996.22
• IUPAC Name: 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane
• SMILES: BrCBr.COc1cc(Cc2cnc(N)nc2N)cc(C)c1OCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
• InChI: InChI=1S/C27H32N8O5.C13H16N4O3.CH2Br2/c1-14-5-15(6-17-11-32-26(30)34-24(17)28)8-19(36-2)22(14)39-13-40-23-20(37-3)9-16(10-21(23)38-4)7-18-12-33-27(31)35-25(18)29;1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14;2-1-3/h5,8-12H,6-7,13H2,1-4H3,(H4,28,30,32,34)(H4,29,31,33,35);4-6,18H,3H2,1-2H3,(H4,14,15,16,17);1H2
• InChIKey: UXFAZUZZUPOIEZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 318.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.73
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane?

The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane (CID 161218618) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane.

What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane?

The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane is BrCBr.COc1cc(Cc2cnc(N)nc2N)cc(C)c1OCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O.

What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane?

The InChIKey is UXFAZUZZUPOIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O5.C13H16N4O3.CH2Br2/c1-14-5-15(6-17-11-32-26(30)34-24(17)28)8-19(36-2)22(14)39-13-40-23-20(37-3)9-16(10-21(23)38-4)7-18-12-33-27(31)35-25(18)29;1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14;2-1-3/h5,8-12H,6-7,13H2,1-4H3,(H4,28,30,32,34)(H4,29,31,33,35);4-6,18H,3H2,1-2H3,(H4,14,15,16,17);1H2.

What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane?

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane has a molecular weight of 998.73 g/mol, XLogP of 5.21, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane is sourced from PubChem (CID 161218618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).