1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C15H20N6O — CID 70741596

IUPAC1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3cc(C)ncn3)cc2C1
InChIInChI=1S/C15H20N6O/c1-11-6-15(18-10-17-11)16-8-13-7-14-9-20(12(2)22)4-3-5-21(14)19-13/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18)
InChIKeyRDCXCRFFHLVCNQ-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 70741596) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID70741596
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3cc(C)ncn3)cc2C1
InChIInChI=1S/C15H20N6O/c1-11-6-15(18-10-17-11)16-8-13-7-14-9-20(12(2)22)4-3-5-21(14)19-13/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18)
InChIKeyRDCXCRFFHLVCNQ-UHFFFAOYSA-N
XLogP1.35
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 70741596) is 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(CNc3cc(C)ncn3)cc2C1.
What is the InChIKey of 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is RDCXCRFFHLVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c1-11-6-15(18-10-17-11)16-8-13-7-14-9-20(12(2)22)4-3-5-21(14)19-13/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 300.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 70741596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).