6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione

C15H26N4S — CID 106475930

IUPAC6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C15H26N4S/c1-15(2,3)12-9-13(20)17-14(16-12)11-10-18(4)7-6-8-19(11)5/h9,11H,6-8,10H2,1-5H3,(H,16,17,20)
InChIKeyRNDMFWJXOMOSOW-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.75
Rot. Bonds1

About 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475930) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475930
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C15H26N4S/c1-15(2,3)12-9-13(20)17-14(16-12)11-10-18(4)7-6-8-19(11)5/h9,11H,6-8,10H2,1-5H3,(H,16,17,20)
InChIKeyRNDMFWJXOMOSOW-UHFFFAOYSA-N
XLogP2.75
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475170
2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475390
2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475406
2-[2-(dimethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475424
2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475425
2-[(dimethylamino)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475458
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106475893
6-tert-butyl-2-[2-(dimethylamino)ethyl]-1H-pyrimidine-4-thione
CID 106475929
6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106475965
6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106475972
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476147

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione (CID 106475930) is 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione is CN1CCCN(C)C(c2nc(=S)cc(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is RNDMFWJXOMOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-15(2,3)12-9-13(20)17-14(16-12)11-10-18(4)7-6-8-19(11)5/h9,11H,6-8,10H2,1-5H3,(H,16,17,20).
What are the key properties of 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 294.47 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).