(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate

C30H31N3O3S — CID 87626032

IUPAC(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H31N3O3S/c1-22-15-17-25(18-16-22)37(34,35)36-28-26-14-8-9-19-30(27(26)32-29(31)33-28,20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,15-18H,8-9,14,19-21H2,1H3,(H2,31,32,33)
InChIKeyPBJNXDOZJZKMIH-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.58
Rot. Bonds7

About (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate

(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate (PubChem CID 87626032) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate
PubChem CID87626032
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H31N3O3S/c1-22-15-17-25(18-16-22)37(34,35)36-28-26-14-8-9-19-30(27(26)32-29(31)33-28,20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,15-18H,8-9,14,19-21H2,1H3,(H2,31,32,33)
InChIKeyPBJNXDOZJZKMIH-UHFFFAOYSA-N
XLogP5.58
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate (CID 87626032) is (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCC3(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is PBJNXDOZJZKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-22-15-17-25(18-16-22)37(34,35)36-28-26-14-8-9-19-30(27(26)32-29(31)33-28,20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,15-18H,8-9,14,19-21H2,1H3,(H2,31,32,33).
What are the key properties of (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate?
(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 513.66 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87626032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).