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

C19H17ClN6OS — CID 515048

IUPAC5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C19H17ClN6OS/c1-3-26-17-14(19(27)25-16-11(2)4-15(20)24-18(16)26)5-12(6-23-17)9-28-13-7-21-10-22-8-13/h4-8,10H,3,9H2,1-2H3,(H,25,27)
InChIKeyUWBOVNUZRAIRLM-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.24
Rot. Bonds4

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

5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515048) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515048
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIInChI=1S/C19H17ClN6OS/c1-3-26-17-14(19(27)25-16-11(2)4-15(20)24-18(16)26)5-12(6-23-17)9-28-13-7-21-10-22-8-13/h4-8,10H,3,9H2,1-2H3,(H,25,27)
InChIKeyUWBOVNUZRAIRLM-UHFFFAOYSA-N
XLogP4.24
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515048) is 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3cncnc3)cc2C(=O)Nc2c(C)cc(Cl)nc21.
What is the InChIKey of 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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 UWBOVNUZRAIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-3-26-17-14(19(27)25-16-11(2)4-15(20)24-18(16)26)5-12(6-23-17)9-28-13-7-21-10-22-8-13/h4-8,10H,3,9H2,1-2H3,(H,25,27).
What are the key properties of 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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 412.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-ylsulfanylmethyl)-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 515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).