1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane

C13H19BrN4O2S2 — CID 154583443

IUPAC1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESCSc1ncc(Br)c(N2CCCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H19BrN4O2S2/c1-21-13-15-9-11(14)12(16-13)17-5-2-6-18(8-7-17)22(19,20)10-3-4-10/h9-10H,2-8H2,1H3
InChIKeyVXPSCGLTSNVYMQ-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.97
Rot. Bonds4

About 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane (PubChem CID 154583443) has the molecular formula C13H19BrN4O2S2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
PubChem CID154583443
Molecular FormulaC13H19BrN4O2S2
Molecular Weight407.36 g/mol
Exact Mass406.01
IUPAC Name1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESCSc1ncc(Br)c(N2CCCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H19BrN4O2S2/c1-21-13-15-9-11(14)12(16-13)17-5-2-6-18(8-7-17)22(19,20)10-3-4-10/h9-10H,2-8H2,1H3
InChIKeyVXPSCGLTSNVYMQ-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 163343947
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172893574
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
5-bromo-4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 171702205
1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154580991
1-cyclopropylsulfonyl-4-(6-methyl-2-pyridinyl)-1,4-diazepane
CID 163346171
5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
CID 165435366
3-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]oxy-2,5-dimethylpyrazine
CID 163351280
5-bromo-2-methylsulfanyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 171691431
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431697
8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 166602954
4-(4-cyclopropylsulfonylpiperazin-1-yl)-5-fluoropyrimidine
CID 175648838

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane (CID 154583443) is 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane is CSc1ncc(Br)c(N2CCCN(S(=O)(=O)C3CC3)CC2)n1.
What is the InChIKey of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The InChIKey is VXPSCGLTSNVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2S2/c1-21-13-15-9-11(14)12(16-13)17-5-2-6-18(8-7-17)22(19,20)10-3-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane has a molecular weight of 407.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane is sourced from PubChem (CID 154583443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).