propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C19H25BrN2O3 — CID 141398313

IUPACpropan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1CCCCBr
InChIInChI=1S/C19H25BrN2O3/c1-13(2)25-18(23)16-14(3)22(12-8-7-11-20)19(24)21-17(16)15-9-5-4-6-10-15/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyMJIOKUISYANWOK-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.15
Rot. Bonds7

About propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 141398313) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID141398313
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Namepropan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1CCCCBr
InChIInChI=1S/C19H25BrN2O3/c1-13(2)25-18(23)16-14(3)22(12-8-7-11-20)19(24)21-17(16)15-9-5-4-6-10-15/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,21,24)
InChIKeyMJIOKUISYANWOK-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3472820
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753501
propan-2-yl 6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661546
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088
propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
propan-2-yl 6-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661551
(6R)-5-acetyl-4-methyl-6-phenyl-3-propyl-1,6-dihydropyrimidin-2-one
CID 8009207
propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71768457

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 141398313) is propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1CCCCBr.
What is the InChIKey of propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MJIOKUISYANWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-13(2)25-18(23)16-14(3)22(12-8-7-11-20)19(24)21-17(16)15-9-5-4-6-10-15/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 141398313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).