1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane

C12H17FN4O2S — CID 163343909

IUPAC1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncncc2F)CC1
InChIInChI=1S/C12H17FN4O2S/c13-11-8-14-9-15-12(11)16-4-1-5-17(7-6-16)20(18,19)10-2-3-10/h8-10H,1-7H2
InChIKeyMHEPZMUMDZPHCI-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.62
Rot. Bonds3

About 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane

1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane (PubChem CID 163343909) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane
PubChem CID163343909
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Name1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncncc2F)CC1
InChIInChI=1S/C12H17FN4O2S/c13-11-8-14-9-15-12(11)16-4-1-5-17(7-6-16)20(18,19)10-2-3-10/h8-10H,1-7H2
InChIKeyMHEPZMUMDZPHCI-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane (CID 163343909) is 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(c2ncncc2F)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane?
The InChIKey is MHEPZMUMDZPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c13-11-8-14-9-15-12(11)16-4-1-5-17(7-6-16)20(18,19)10-2-3-10/h8-10H,1-7H2.
What are the key properties of 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane?
1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane has a molecular weight of 300.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-(5-fluoropyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 163343909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).