propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C24H29N3O4S — CID 42753501

IUPACpropan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)c3cccs3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C24H29N3O4S/c1-5-6-13-27-16(4)20(23(29)31-15(2)3)21(26-24(27)30)17-9-11-18(12-10-17)25-22(28)19-8-7-14-32-19/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyQFMDYJBFOGMMBM-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.09
Rot. Bonds8

About propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753501) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753501
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Namepropan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)c3cccs3)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C24H29N3O4S/c1-5-6-13-27-16(4)20(23(29)31-15(2)3)21(26-24(27)30)17-9-11-18(12-10-17)25-22(28)19-8-7-14-32-19/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyQFMDYJBFOGMMBM-UHFFFAOYSA-N
XLogP5.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42753501) is propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccc(NC(=O)c3cccs3)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QFMDYJBFOGMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-5-6-13-27-16(4)20(23(29)31-15(2)3)21(26-24(27)30)17-9-11-18(12-10-17)25-22(28)19-8-7-14-32-19/h7-12,14-15,21H,5-6,13H2,1-4H3,(H,25,28)(H,26,30).
What are the key properties of propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).