4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide

C10H14BrN5O — CID 146090139

IUPAC4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(c2ncncc2Br)CC1
InChIInChI=1S/C10H14BrN5O/c11-8-6-13-7-14-9(8)15-2-1-3-16(5-4-15)10(12)17/h6-7H,1-5H2,(H2,12,17)
InChIKeyAGJDCSWPRQGXHC-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.83
Rot. Bonds1

About 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide

4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 146090139) has the molecular formula C10H14BrN5O and a molecular weight of 300.16 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID146090139
Molecular FormulaC10H14BrN5O
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(c2ncncc2Br)CC1
InChIInChI=1S/C10H14BrN5O/c11-8-6-13-7-14-9(8)15-2-1-3-16(5-4-15)10(12)17/h6-7H,1-5H2,(H2,12,17)
InChIKeyAGJDCSWPRQGXHC-UHFFFAOYSA-N
XLogP0.83
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide (CID 146090139) is 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(c2ncncc2Br)CC1.
What is the InChIKey of 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is AGJDCSWPRQGXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O/c11-8-6-13-7-14-9(8)15-2-1-3-16(5-4-15)10(12)17/h6-7H,1-5H2,(H2,12,17).
What are the key properties of 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide?
4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 300.16 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 146090139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).