5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C21H21ClN6OS — CID 515049

IUPAC5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)
InChIKeyPKICVKLKMOBLLB-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.86
Rot. Bonds4

About 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515049) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515049
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)
InChIKeyPKICVKLKMOBLLB-UHFFFAOYSA-N
XLogP4.86
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 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 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515049) is 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3nc(C)cc(C)n3)cc2C(=O)Nc2c(C)cc(Cl)nc21.
What is the InChIKey of 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is PKICVKLKMOBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29).
What are the key properties of 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 440.96 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 515049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).