(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H23N5O5 — CID 55665598

IUPAC(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cnn3c(-c4ccccc4)ccnc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C27H23N5O5/c1-2-36-26(34)22-20(30-27(35)31-23(22)18-11-7-4-8-12-18)16-37-25(33)19-15-29-32-21(13-14-28-24(19)32)17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3,(H2,30,31,35)
InChIKeyCDBVNOQIGAEMRO-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.42
Rot. Bonds7

About (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 55665598) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID55665598
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cnn3c(-c4ccccc4)ccnc23)NC(=O)NC1c1ccccc1
InChIInChI=1S/C27H23N5O5/c1-2-36-26(34)22-20(30-27(35)31-23(22)18-11-7-4-8-12-18)16-37-25(33)19-15-29-32-21(13-14-28-24(19)32)17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3,(H2,30,31,35)
InChIKeyCDBVNOQIGAEMRO-UHFFFAOYSA-N
XLogP3.42
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 55665598) is (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)C1=C(COC(=O)c2cnn3c(-c4ccccc4)ccnc23)NC(=O)NC1c1ccccc1.
What is the InChIKey of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CDBVNOQIGAEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-2-36-26(34)22-20(30-27(35)31-23(22)18-11-7-4-8-12-18)16-37-25(33)19-15-29-32-21(13-14-28-24(19)32)17-9-5-3-6-10-17/h3-15,23H,2,16H2,1H3,(H2,30,31,35).
What are the key properties of (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 55665598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).