6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C22H19ClN6O2 — CID 137101218

IUPAC6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)cn1
InChIInChI=1S/C22H19ClN6O2/c1-12(13-3-5-16(23)6-4-13)29-11-14-7-17-19(8-18(14)26-22(29)30)27-28-20(17)15-9-24-21(31-2)25-10-15/h3-10,12H,11H2,1-2H3,(H,26,30)(H,27,28)/t12-/m1/s1
InChIKeyXRUMCNWLCIOWNB-GFCCVEGCSA-N
MW434.89 g/mol
LogP4.79
Rot. Bonds4

About 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101218) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101218
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)cn1
InChIInChI=1S/C22H19ClN6O2/c1-12(13-3-5-16(23)6-4-13)29-11-14-7-17-19(8-18(14)26-22(29)30)27-28-20(17)15-9-24-21(31-2)25-10-15/h3-10,12H,11H2,1-2H3,(H,26,30)(H,27,28)/t12-/m1/s1
InChIKeyXRUMCNWLCIOWNB-GFCCVEGCSA-N
XLogP4.79
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101218) is 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)cn1.
What is the InChIKey of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is XRUMCNWLCIOWNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-12(13-3-5-16(23)6-4-13)29-11-14-7-17-19(8-18(14)26-22(29)30)27-28-20(17)15-9-24-21(31-2)25-10-15/h3-10,12H,11H2,1-2H3,(H,26,30)(H,27,28)/t12-/m1/s1.
What are the key properties of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 434.89 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).