butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate

C24H36Br2N2O3 — CID 175291081

IUPACbutyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccccc1
InChIInChI=1S/C24H36Br2N2O3/c1-3-4-18-31-23(29)21-19(2)27(16-10-8-14-25)24(30)28(17-11-9-15-26)22(21)20-12-6-5-7-13-20/h5-7,12-13,22,24,30H,3-4,8-11,14-18H2,1-2H3
InChIKeyTWZHFBRKLLHLGI-UHFFFAOYSA-N
MW560.37 g/mol
LogP5.59
Rot. Bonds13

About butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate

butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate (PubChem CID 175291081) has the molecular formula C24H36Br2N2O3 and a molecular weight of 560.37 g/mol. Its IUPAC name is butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate
PubChem CID175291081
Molecular FormulaC24H36Br2N2O3
Molecular Weight560.37 g/mol
Exact Mass558.11
IUPAC Namebutyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccccc1
InChIInChI=1S/C24H36Br2N2O3/c1-3-4-18-31-23(29)21-19(2)27(16-10-8-14-25)24(30)28(17-11-9-15-26)22(21)20-12-6-5-7-13-20/h5-7,12-13,22,24,30H,3-4,8-11,14-18H2,1-2H3
InChIKeyTWZHFBRKLLHLGI-UHFFFAOYSA-N
XLogP5.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate (CID 175291081) is butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate is CCCCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccccc1.
What is the InChIKey of butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate?
The InChIKey is TWZHFBRKLLHLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Br2N2O3/c1-3-4-18-31-23(29)21-19(2)27(16-10-8-14-25)24(30)28(17-11-9-15-26)22(21)20-12-6-5-7-13-20/h5-7,12-13,22,24,30H,3-4,8-11,14-18H2,1-2H3.
What are the key properties of butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate?
butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate has a molecular weight of 560.37 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-bis(4-bromobutyl)-2-hydroxy-6-methyl-4-phenyl-2,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175291081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).