bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid

C40H40Br2Cl2N10O6S — CID 131874912

IUPACbis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C20H19BrClN5O.H2O4S/c2*21-11-17(28)25-15-8-1-12(2-9-15)3-10-16-18(19(23)27-20(24)26-16)13-4-6-14(22)7-5-13;1-5(2,3)4/h2*1-2,4-9H,3,10-11H2,(H,25,28)(H4,23,24,26,27);(H2,1,2,3,4)
InChIKeyBFBRYYWZXFGFIZ-UHFFFAOYSA-N
MW1019.60 g/mol
LogP7.51
Rot. Bonds12

About bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid

bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid (PubChem CID 131874912) has the molecular formula C40H40Br2Cl2N10O6S and a molecular weight of 1019.60 g/mol. Its IUPAC name is bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid.

Molecular Properties

Compound Namebis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid
PubChem CID131874912
Molecular FormulaC40H40Br2Cl2N10O6S
Molecular Weight1019.60 g/mol
Exact Mass1016.06
IUPAC Namebis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C20H19BrClN5O.H2O4S/c2*21-11-17(28)25-15-8-1-12(2-9-15)3-10-16-18(19(23)27-20(24)26-16)13-4-6-14(22)7-5-13;1-5(2,3)4/h2*1-2,4-9H,3,10-11H2,(H,25,28)(H4,23,24,26,27);(H2,1,2,3,4)
InChIKeyBFBRYYWZXFGFIZ-UHFFFAOYSA-N
XLogP7.51
TPSA288.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.60
LogP ≤ 57.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoylamino]benzenesulfonyl fluoride;sulfuric acid
CID 54606459
N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
CID 135509581
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
CID 137190020
2,6-diamino-N-(4-chlorophenyl)-5-phenylpyrimidine-4-carboxamide
CID 51059742
3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)propanamide
CID 19220922
N-[4-(4-chlorophenyl)phenyl]-3-[4-(hydroxymethyl)phenyl]propanamide
CID 68816989
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
CID 114299169

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid?
The IUPAC name of bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid (CID 131874912) is bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid.
What is the SMILES notation for bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid?
The canonical SMILES for bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid is Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCc2ccc(NC(=O)CBr)cc2)n1.O=S(=O)(O)O.
What is the InChIKey of bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid?
The InChIKey is BFBRYYWZXFGFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19BrClN5O.H2O4S/c2*21-11-17(28)25-15-8-1-12(2-9-15)3-10-16-18(19(23)27-20(24)26-16)13-4-6-14(22)7-5-13;1-5(2,3)4/h2*1-2,4-9H,3,10-11H2,(H,25,28)(H4,23,24,26,27);(H2,1,2,3,4).
What are the key properties of bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid?
bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid has a molecular weight of 1019.60 g/mol, XLogP of 7.51, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide);sulfuric acid is sourced from PubChem (CID 131874912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).