sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride

C32H34Br2ClN6NaO3 — CID 157180861

IUPACsodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride
SMILESCOc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Br)cn2)cc1.Nc1ncc(Br)cn1.[H-].[Na+]
InChIInChI=1S/C20H20BrN3O2.C8H9ClO.C4H4BrN3.Na.H/c1-25-18-7-3-15(4-8-18)13-24(20-22-11-17(21)12-23-20)14-16-5-9-19(26-2)10-6-16;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-4(6)8-2-3;;/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,6,7,8);;/q;;;+1;-1
InChIKeyRKHOEHSVFNYVIV-UHFFFAOYSA-N
MW768.91 g/mol
LogP4.83
Rot. Bonds9

About sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride

sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride (PubChem CID 157180861) has the molecular formula C32H34Br2ClN6NaO3 and a molecular weight of 768.91 g/mol. Its IUPAC name is sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride.

Molecular Properties

Compound Namesodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride
PubChem CID157180861
Molecular FormulaC32H34Br2ClN6NaO3
Molecular Weight768.91 g/mol
Exact Mass766.06
IUPAC Namesodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride
SMILESCOc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Br)cn2)cc1.Nc1ncc(Br)cn1.[H-].[Na+]
InChIInChI=1S/C20H20BrN3O2.C8H9ClO.C4H4BrN3.Na.H/c1-25-18-7-3-15(4-8-18)13-24(20-22-11-17(21)12-23-20)14-16-5-9-19(26-2)10-6-16;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-4(6)8-2-3;;/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,6,7,8);;/q;;;+1;-1
InChIKeyRKHOEHSVFNYVIV-UHFFFAOYSA-N
XLogP4.83
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.91
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
1-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]ethanone
CID 67294293
[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid
CID 160864152
N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 162374398
4-(aminomethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 134264948
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
4-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-5-prop-1-ynylpyrimidin-2-amine
CID 164907972
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-methoxy-5-[(E)-2-methoxyethenyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 177249845
5-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyridin-2-amine
CID 112697433
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride?
The IUPAC name of sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride (CID 157180861) is sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride.
What is the SMILES notation for sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride?
The canonical SMILES for sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride is COc1ccc(CCl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(Br)cn2)cc1.Nc1ncc(Br)cn1.[H-].[Na+].
What is the InChIKey of sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride?
The InChIKey is RKHOEHSVFNYVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2.C8H9ClO.C4H4BrN3.Na.H/c1-25-18-7-3-15(4-8-18)13-24(20-22-11-17(21)12-23-20)14-16-5-9-19(26-2)10-6-16;1-10-8-4-2-7(6-9)3-5-8;5-3-1-7-4(6)8-2-3;;/h3-12H,13-14H2,1-2H3;2-5H,6H2,1H3;1-2H,(H2,6,7,8);;/q;;;+1;-1.
What are the key properties of sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride?
sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride has a molecular weight of 768.91 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride is sourced from PubChem (CID 157180861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).