7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

C19H21ClN4O2S — CID 67085750

IUPAC7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCc1cc(S(=O)(=O)c2cncnc2)cc2c3c(n(C)c12)CC1CCC3N1.Cl
InChIInChI=1S/C19H20N4O2S.ClH/c1-11-5-13(26(24,25)14-8-20-10-21-9-14)7-15-18-16-4-3-12(22-16)6-17(18)23(2)19(11)15;/h5,7-10,12,16,22H,3-4,6H2,1-2H3;1H
InChIKeyPBSFUTVHJZSILK-UHFFFAOYSA-N
MW404.92 g/mol
LogP2.88
Rot. Bonds2

About 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 67085750) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.

Molecular Properties

Compound Name7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
PubChem CID67085750
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCc1cc(S(=O)(=O)c2cncnc2)cc2c3c(n(C)c12)CC1CCC3N1.Cl
InChIInChI=1S/C19H20N4O2S.ClH/c1-11-5-13(26(24,25)14-8-20-10-21-9-14)7-15-18-16-4-3-12(22-16)6-17(18)23(2)19(11)15;/h5,7-10,12,16,22H,3-4,6H2,1-2H3;1H
InChIKeyPBSFUTVHJZSILK-UHFFFAOYSA-N
XLogP2.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The IUPAC name of 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (CID 67085750) is 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.
What is the SMILES notation for 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The canonical SMILES for 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is Cc1cc(S(=O)(=O)c2cncnc2)cc2c3c(n(C)c12)CC1CCC3N1.Cl.
What is the InChIKey of 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The InChIKey is PBSFUTVHJZSILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S.ClH/c1-11-5-13(26(24,25)14-8-20-10-21-9-14)7-15-18-16-4-3-12(22-16)6-17(18)23(2)19(11)15;/h5,7-10,12,16,22H,3-4,6H2,1-2H3;1H.
What are the key properties of 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 404.92 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is sourced from PubChem (CID 67085750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).