1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

C18H25N5S — CID 77098242

IUPAC1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCCSc1ncc(CN2CCCN(c3ccnc(C)c3)CC2)cn1
InChIInChI=1S/C18H25N5S/c1-3-24-18-20-12-16(13-21-18)14-22-7-4-8-23(10-9-22)17-5-6-19-15(2)11-17/h5-6,11-13H,3-4,7-10,14H2,1-2H3
InChIKeyXLRRGLGZNNRBIJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.00
Rot. Bonds5

About 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 77098242) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID77098242
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCCSc1ncc(CN2CCCN(c3ccnc(C)c3)CC2)cn1
InChIInChI=1S/C18H25N5S/c1-3-24-18-20-12-16(13-21-18)14-22-7-4-8-23(10-9-22)17-5-6-19-15(2)11-17/h5-6,11-13H,3-4,7-10,14H2,1-2H3
InChIKeyXLRRGLGZNNRBIJ-UHFFFAOYSA-N
XLogP3.00
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 56893832
2-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135106341
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
2-methyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]propan-1-amine
CID 113482474
1-[(3R)-3-(5-methylfuran-2-yl)butyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 99927335
5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 91838471
5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
CID 56895863
1-(2-methyl-4-pyridinyl)-4-(1,3,5-triazin-2-yl)-1,4-diazepane
CID 91782484
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5,6-difluoro-1,3-benzoxazole
CID 166471764
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
CID 166471739
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (CID 77098242) is 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is CCSc1ncc(CN2CCCN(c3ccnc(C)c3)CC2)cn1.
What is the InChIKey of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is XLRRGLGZNNRBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-3-24-18-20-12-16(13-21-18)14-22-7-4-8-23(10-9-22)17-5-6-19-15(2)11-17/h5-6,11-13H,3-4,7-10,14H2,1-2H3.
What are the key properties of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 343.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 77098242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).