bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid

C52H64Br2N8O8S — CID 137190020

IUPACbis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
SMILESNc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.Nc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.O=S(=O)(O)O
InChIInChI=1S/2C26H31BrN4O2.H2O4S/c2*27-18-24(32)29-21-16-14-20(15-17-21)11-5-7-13-23-22(25(33)31-26(28)30-23)12-6-4-10-19-8-2-1-3-9-19;1-5(2,3)4/h2*1-3,8-9,14-17H,4-7,10-13,18H2,(H,29,32)(H3,28,30,31,33);(H2,1,2,3,4)
InChIKeyAYLIMGXWJLDIIX-UHFFFAOYSA-N
MW1121.01 g/mol
LogP8.98
Rot. Bonds24

About bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid

bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid (PubChem CID 137190020) has the molecular formula C52H64Br2N8O8S and a molecular weight of 1121.01 g/mol. Its IUPAC name is bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid.

Molecular Properties

Compound Namebis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
PubChem CID137190020
Molecular FormulaC52H64Br2N8O8S
Molecular Weight1121.01 g/mol
Exact Mass1118.29
IUPAC Namebis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
SMILESNc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.Nc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.O=S(=O)(O)O
InChIInChI=1S/2C26H31BrN4O2.H2O4S/c2*27-18-24(32)29-21-16-14-20(15-17-21)11-5-7-13-23-22(25(33)31-26(28)30-23)12-6-4-10-19-8-2-1-3-9-19;1-5(2,3)4/h2*1-3,8-9,14-17H,4-7,10-13,18H2,(H,29,32)(H3,28,30,31,33);(H2,1,2,3,4)
InChIKeyAYLIMGXWJLDIIX-UHFFFAOYSA-N
XLogP8.98
TPSA276.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.01
LogP ≤ 58.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
CID 135509581
5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
CID 135450708
3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
CID 135532975
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carboxamide
CID 135604867
bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid
CID 131874912
3-amino-N-[4-(3-phenylpropyl)phenyl]propanamide;hydrochloride
CID 119315336
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
CID 18543497
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid?
The IUPAC name of bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid (CID 137190020) is bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid.
What is the SMILES notation for bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid?
The canonical SMILES for bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid is Nc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.Nc1nc(CCCCc2ccc(NC(=O)CBr)cc2)c(CCCCc2ccccc2)c(=O)[nH]1.O=S(=O)(O)O.
What is the InChIKey of bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid?
The InChIKey is AYLIMGXWJLDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31BrN4O2.H2O4S/c2*27-18-24(32)29-21-16-14-20(15-17-21)11-5-7-13-23-22(25(33)31-26(28)30-23)12-6-4-10-19-8-2-1-3-9-19;1-5(2,3)4/h2*1-3,8-9,14-17H,4-7,10-13,18H2,(H,29,32)(H3,28,30,31,33);(H2,1,2,3,4).
What are the key properties of bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid?
bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid has a molecular weight of 1121.01 g/mol, XLogP of 8.98, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid is sourced from PubChem (CID 137190020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).