1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C18H28N8O — CID 139599595

IUPAC1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCNc1ncc(CN2CCCN(C(=O)CCCn3cncn3)CC2)cn1
InChIInChI=1S/C18H28N8O/c1-2-20-18-21-11-16(12-22-18)13-24-6-4-7-25(10-9-24)17(27)5-3-8-26-15-19-14-23-26/h11-12,14-15H,2-10,13H2,1H3,(H,20,21,22)
InChIKeySIASBTNLTNPFGA-UHFFFAOYSA-N
MW372.48 g/mol
LogP1.01
Rot. Bonds8

About 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 139599595) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID139599595
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCNc1ncc(CN2CCCN(C(=O)CCCn3cncn3)CC2)cn1
InChIInChI=1S/C18H28N8O/c1-2-20-18-21-11-16(12-22-18)13-24-6-4-7-25(10-9-24)17(27)5-3-8-26-15-19-14-23-26/h11-12,14-15H,2-10,13H2,1H3,(H,20,21,22)
InChIKeySIASBTNLTNPFGA-UHFFFAOYSA-N
XLogP1.01
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 139599595) is 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CCNc1ncc(CN2CCCN(C(=O)CCCn3cncn3)CC2)cn1.
What is the InChIKey of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is SIASBTNLTNPFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c1-2-20-18-21-11-16(12-22-18)13-24-6-4-7-25(10-9-24)17(27)5-3-8-26-15-19-14-23-26/h11-12,14-15H,2-10,13H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 372.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(ethylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 139599595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).