formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C23H22N6O4 — CID 137255975

IUPACformic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN(C(C)c2ccccc2)C(=O)N4)cn1.O=CO
InChIInChI=1S/C22H20N6O2.CH2O2/c1-13(14-6-4-3-5-7-14)28-12-15-8-17-19(9-18(15)25-22(28)29)26-27-20(17)16-10-23-21(30-2)24-11-16;2-1-3/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3)
InChIKeyMBGUBBYDUHUHCL-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.84
Rot. Bonds4

About formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137255975) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Nameformic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137255975
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Nameformic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN(C(C)c2ccccc2)C(=O)N4)cn1.O=CO
InChIInChI=1S/C22H20N6O2.CH2O2/c1-13(14-6-4-3-5-7-14)28-12-15-8-17-19(9-18(15)25-22(28)29)26-27-20(17)16-10-23-21(30-2)24-11-16;2-1-3/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3)
InChIKeyMBGUBBYDUHUHCL-UHFFFAOYSA-N
XLogP3.84
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137255975) is formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ncc(-c2n[nH]c3cc4c(cc23)CN(C(C)c2ccccc2)C(=O)N4)cn1.O=CO.
What is the InChIKey of formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is MBGUBBYDUHUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2.CH2O2/c1-13(14-6-4-3-5-7-14)28-12-15-8-17-19(9-18(15)25-22(28)29)26-27-20(17)16-10-23-21(30-2)24-11-16;2-1-3/h3-11,13H,12H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3).
What are the key properties of formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 446.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137255975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).