propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H28N4O4 — CID 41085319

IUPACpropan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)NC(=O)N1
InChIInChI=1S/C27H28N4O4/c1-15(2)34-26(32)23-17(4)28-27(33)29-25(23)21-14-31(20-8-6-5-7-9-20)30-24(21)18-10-11-22-19(13-18)12-16(3)35-22/h5-11,13-16,25H,12H2,1-4H3,(H2,28,29,33)/t16-,25-/m0/s1
InChIKeyQTIFYGQOEGZFJN-LMKMVOKYSA-N
MW472.55 g/mol
LogP4.44
Rot. Bonds5

About propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41085319) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41085319
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namepropan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)NC(=O)N1
InChIInChI=1S/C27H28N4O4/c1-15(2)34-26(32)23-17(4)28-27(33)29-25(23)21-14-31(20-8-6-5-7-9-20)30-24(21)18-10-11-22-19(13-18)12-16(3)35-22/h5-11,13-16,25H,12H2,1-4H3,(H2,28,29,33)/t16-,25-/m0/s1
InChIKeyQTIFYGQOEGZFJN-LMKMVOKYSA-N
XLogP4.44
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl (4R)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774022
propan-2-yl (4S)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774023
propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41032456
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917472
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41301004
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52945008
ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41042737

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41085319) is propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)NC(=O)N1.
What is the InChIKey of propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QTIFYGQOEGZFJN-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-15(2)34-26(32)23-17(4)28-27(33)29-25(23)21-14-31(20-8-6-5-7-9-20)30-24(21)18-10-11-22-19(13-18)12-16(3)35-22/h5-11,13-16,25H,12H2,1-4H3,(H2,28,29,33)/t16-,25-/m0/s1.
What are the key properties of propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-6-methyl-4-[3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41085319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).