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

C23H34Br2N2O4 — CID 174762604

IUPACethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccc(OC)cc1
InChIInChI=1S/C23H34Br2N2O4/c1-4-31-22(28)20-17(2)26(15-7-5-13-24)23(29)27(16-8-6-14-25)21(20)18-9-11-19(30-3)12-10-18/h9-12,21,23,29H,4-8,13-16H2,1-3H3
InChIKeyMCFDQHVOHUJCAU-UHFFFAOYSA-N
MW562.34 g/mol
LogP4.82
Rot. Bonds12

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

ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate (PubChem CID 174762604) has the molecular formula C23H34Br2N2O4 and a molecular weight of 562.34 g/mol. Its IUPAC name is ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate
PubChem CID174762604
Molecular FormulaC23H34Br2N2O4
Molecular Weight562.34 g/mol
Exact Mass560.09
IUPAC Nameethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccc(OC)cc1
InChIInChI=1S/C23H34Br2N2O4/c1-4-31-22(28)20-17(2)26(15-7-5-13-24)23(29)27(16-8-6-14-25)21(20)18-9-11-19(30-3)12-10-18/h9-12,21,23,29H,4-8,13-16H2,1-3H3
InChIKeyMCFDQHVOHUJCAU-UHFFFAOYSA-N
XLogP4.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate (CID 174762604) is ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCCCBr)C(O)N(CCCCBr)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MCFDQHVOHUJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Br2N2O4/c1-4-31-22(28)20-17(2)26(15-7-5-13-24)23(29)27(16-8-6-14-25)21(20)18-9-11-19(30-3)12-10-18/h9-12,21,23,29H,4-8,13-16H2,1-3H3.
What are the key properties of ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate?
ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate has a molecular weight of 562.34 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-bis(4-bromobutyl)-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 174762604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).