12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H14N6O — CID 42629821

IUPAC12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cncnc4)n3c2n1
InChIInChI=1S/C16H14N6O/c1-9-14-10(2)20-15(11-6-17-8-18-7-11)22(14)16-12(19-9)4-5-13(21-16)23-3/h4-8H,1-3H3
InChIKeyTZXIXSQRVRXOPF-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.36
Rot. Bonds2

About 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42629821) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42629821
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cncnc4)n3c2n1
InChIInChI=1S/C16H14N6O/c1-9-14-10(2)20-15(11-6-17-8-18-7-11)22(14)16-12(19-9)4-5-13(21-16)23-3/h4-8H,1-3H3
InChIKeyTZXIXSQRVRXOPF-UHFFFAOYSA-N
XLogP2.36
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42629821) is 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4cncnc4)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is TZXIXSQRVRXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-9-14-10(2)20-15(11-6-17-8-18-7-11)22(14)16-12(19-9)4-5-13(21-16)23-3/h4-8H,1-3H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 306.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-pyrimidin-5-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42629821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).