1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C15H21N7O — CID 131951854

IUPAC1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C15H21N7O/c23-14(4-1-9-22-13-16-12-19-22)20-7-3-8-21(11-10-20)15-17-5-2-6-18-15/h2,5-6,12-13H,1,3-4,7-11H2
InChIKeyXNYXRFRPHDTQCH-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.59
Rot. Bonds5

About 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 131951854) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID131951854
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C15H21N7O/c23-14(4-1-9-22-13-16-12-19-22)20-7-3-8-21(11-10-20)15-17-5-2-6-18-15/h2,5-6,12-13H,1,3-4,7-11H2
InChIKeyXNYXRFRPHDTQCH-UHFFFAOYSA-N
XLogP0.59
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

1-(4-Pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 45809829
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 72142769
4-(Pyrimidin-2-ylamino)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72143064
4-Pyrazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72145752
1-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97405517
1-(2-Pyrimidinyl)-2-pyrrolidinone
CID 1476268
Cyclopropyl-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)methanone
CID 134797317
2,2-Dimethyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
CID 134797917
1-(4-Pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)ethanone
CID 134798091
1-(4-Pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
CID 134798532
2-Methyl-1-(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)propan-1-one
CID 134799370
1-(4-Pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)butan-1-one
CID 134799869

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 131951854) is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is XNYXRFRPHDTQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O/c23-14(4-1-9-22-13-16-12-19-22)20-7-3-8-21(11-10-20)15-17-5-2-6-18-15/h2,5-6,12-13H,1,3-4,7-11H2.
What are the key properties of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 315.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 131951854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).