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

C30H39N5OS — CID 167013918

IUPAC2-[[3-[4-(3,3-dimethylcyclopentyl)-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(C)(C)C4)CC3)c2)n1
InChIInChI=1S/C30H39N5OS/c1-21-8-5-9-22(2)28(21)26-19-27(36)32-29(31-26)33-37-25-11-6-10-23(18-25)34-14-7-15-35(17-16-34)24-12-13-30(3,4)20-24/h5-6,8-11,18-19,24H,7,12-17,20H2,1-4H3,(H2,31,32,33,36)
InChIKeyYVFOSRHJASFXNP-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.26
Rot. Bonds6

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

2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (PubChem CID 167013918) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
PubChem CID167013918
Molecular FormulaC30H39N5OS
Molecular Weight517.74 g/mol
Exact Mass517.29
IUPAC Name2-[[3-[4-(3,3-dimethylcyclopentyl)-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(C)(C)C4)CC3)c2)n1
InChIInChI=1S/C30H39N5OS/c1-21-8-5-9-22(2)28(21)26-19-27(36)32-29(31-26)33-37-25-11-6-10-23(18-25)34-14-7-15-35(17-16-34)24-12-13-30(3,4)20-24/h5-6,8-11,18-19,24H,7,12-17,20H2,1-4H3,(H2,31,32,33,36)
InChIKeyYVFOSRHJASFXNP-UHFFFAOYSA-N
XLogP6.26
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
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-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (CID 167013918) is 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-[4-(3,3-dimethylcyclopentyl)-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(C)(C)C4)CC3)c2)n1.
What is the InChIKey of 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The InChIKey is YVFOSRHJASFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-21-8-5-9-22(2)28(21)26-19-27(36)32-29(31-26)33-37-25-11-6-10-23(18-25)34-14-7-15-35(17-16-34)24-12-13-30(3,4)20-24/h5-6,8-11,18-19,24H,7,12-17,20H2,1-4H3,(H2,31,32,33,36).
What are the key properties of 2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one has a molecular weight of 517.74 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-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 167013918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).