tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate

C28H35N5O3S — CID 163246073

IUPACtert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C(=O)OC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C28H35N5O3S/c1-19-9-6-10-20(2)25(19)23-18-24(34)30-26(29-23)31-37-22-12-7-11-21(17-22)32-13-8-14-33(16-15-32)27(35)36-28(3,4)5/h6-7,9-12,17-18H,8,13-16H2,1-5H3,(H2,29,30,31,34)
InChIKeyXEJPPDJETYZCHF-UHFFFAOYSA-N
MW521.69 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate (PubChem CID 163246073) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate
PubChem CID163246073
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Nametert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C(=O)OC(C)(C)C)CC3)c2)n1
InChIInChI=1S/C28H35N5O3S/c1-19-9-6-10-20(2)25(19)23-18-24(34)30-26(29-23)31-37-22-12-7-11-21(17-22)32-13-8-14-33(16-15-32)27(35)36-28(3,4)5/h6-7,9-12,17-18H,8,13-16H2,1-5H3,(H2,29,30,31,34)
InChIKeyXEJPPDJETYZCHF-UHFFFAOYSA-N
XLogP5.62
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate (CID 163246073) is tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C(=O)OC(C)(C)C)CC3)c2)n1.
What is the InChIKey of tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XEJPPDJETYZCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-9-6-10-20(2)25(19)23-18-24(34)30-26(29-23)31-37-22-12-7-11-21(17-22)32-13-8-14-33(16-15-32)27(35)36-28(3,4)5/h6-7,9-12,17-18H,8,13-16H2,1-5H3,(H2,29,30,31,34).
What are the key properties of tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 521.69 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]amino]sulfanylphenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163246073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).