12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione

C22H17ClN4O3 — CID 69418667

IUPAC12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
SMILESCN1C(=O)CN2C(=O)C(Oc3ncccn3)C2(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN4O3/c1-26-17-9-8-15(23)12-16(17)22(14-6-3-2-4-7-14)19(20(29)27(22)13-18(26)28)30-21-24-10-5-11-25-21/h2-12,19H,13H2,1H3
InChIKeyCERKAXYLELPATR-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.64
Rot. Bonds3

About 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione

12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione (PubChem CID 69418667) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione.

Molecular Properties

Compound Name12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
PubChem CID69418667
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
SMILESCN1C(=O)CN2C(=O)C(Oc3ncccn3)C2(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17ClN4O3/c1-26-17-9-8-15(23)12-16(17)22(14-6-3-2-4-7-14)19(20(29)27(22)13-18(26)28)30-21-24-10-5-11-25-21/h2-12,19H,13H2,1H3
InChIKeyCERKAXYLELPATR-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The IUPAC name of 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione (CID 69418667) is 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione.
What is the SMILES notation for 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The canonical SMILES for 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione is CN1C(=O)CN2C(=O)C(Oc3ncccn3)C2(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The InChIKey is CERKAXYLELPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-26-17-9-8-15(23)12-16(17)22(14-6-3-2-4-7-14)19(20(29)27(22)13-18(26)28)30-21-24-10-5-11-25-21/h2-12,19H,13H2,1H3.
What are the key properties of 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione has a molecular weight of 420.86 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-8-methyl-2-phenyl-3-pyrimidin-2-yloxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione is sourced from PubChem (CID 69418667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).