4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

C25H28F3N5OS — CID 167013870

IUPAC4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(CC(F)(F)F)CC3)c2)n1
InChIInChI=1S/C25H28F3N5OS/c1-17-6-3-7-18(2)23(17)21-15-22(34)30-24(29-21)31-35-20-9-4-8-19(14-20)33-11-5-10-32(12-13-33)16-25(26,27)28/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H2,29,30,31,34)
InChIKeyXMLVYQFYSBYEMO-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.25
Rot. Bonds6

About 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (PubChem CID 167013870) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
PubChem CID167013870
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(CC(F)(F)F)CC3)c2)n1
InChIInChI=1S/C25H28F3N5OS/c1-17-6-3-7-18(2)23(17)21-15-22(34)30-24(29-21)31-35-20-9-4-8-19(14-20)33-11-5-10-32(12-13-33)16-25(26,27)28/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H2,29,30,31,34)
InChIKeyXMLVYQFYSBYEMO-UHFFFAOYSA-N
XLogP5.25
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (CID 167013870) is 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(CC(F)(F)F)CC3)c2)n1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The InChIKey is XMLVYQFYSBYEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-17-6-3-7-18(2)23(17)21-15-22(34)30-24(29-21)31-35-20-9-4-8-19(14-20)33-11-5-10-32(12-13-33)16-25(26,27)28/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one has a molecular weight of 503.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-[[3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 167013870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).