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

C29H35F2N5OS — CID 167014040

IUPAC2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C4CCC(F)(F)CC4)CC3)c2)n1
InChIInChI=1S/C29H35F2N5OS/c1-20-6-3-7-21(2)27(20)25-19-26(37)33-28(32-25)34-38-24-9-4-8-23(18-24)36-15-5-14-35(16-17-36)22-10-12-29(30,31)13-11-22/h3-4,6-9,18-19,22H,5,10-17H2,1-2H3,(H2,32,33,34,37)
InChIKeyDQTXKNPQEJZZQK-UHFFFAOYSA-N
MW539.70 g/mol
LogP6.26
Rot. Bonds6

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

2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (PubChem CID 167014040) has the molecular formula C29H35F2N5OS and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
PubChem CID167014040
Molecular FormulaC29H35F2N5OS
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C4CCC(F)(F)CC4)CC3)c2)n1
InChIInChI=1S/C29H35F2N5OS/c1-20-6-3-7-21(2)27(20)25-19-26(37)33-28(32-25)34-38-24-9-4-8-23(18-24)36-15-5-14-35(16-17-36)22-10-12-29(30,31)13-11-22/h3-4,6-9,18-19,22H,5,10-17H2,1-2H3,(H2,32,33,34,37)
InChIKeyDQTXKNPQEJZZQK-UHFFFAOYSA-N
XLogP6.26
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.26
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 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (CID 167014040) is 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C4CCC(F)(F)CC4)CC3)c2)n1.
What is the InChIKey of 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The InChIKey is DQTXKNPQEJZZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5OS/c1-20-6-3-7-21(2)27(20)25-19-26(37)33-28(32-25)34-38-24-9-4-8-23(18-24)36-15-5-14-35(16-17-36)22-10-12-29(30,31)13-11-22/h3-4,6-9,18-19,22H,5,10-17H2,1-2H3,(H2,32,33,34,37).
What are the key properties of 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one has a molecular weight of 539.70 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4,4-difluorocyclohexyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 167014040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).