2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol

C14H20N6O — CID 97405511

IUPAC2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol
SMILESOCCN1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C14H20N6O/c21-8-7-19-5-2-6-20-11-18-12(13(20)10-19)9-17-14-15-3-1-4-16-14/h1,3-4,11,21H,2,5-10H2,(H,15,16,17)
InChIKeyRAIFEYOAPUTAMV-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.48
Rot. Bonds5

About 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol

2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol (PubChem CID 97405511) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol
PubChem CID97405511
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol
SMILESOCCN1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C14H20N6O/c21-8-7-19-5-2-6-20-11-18-12(13(20)10-19)9-17-14-15-3-1-4-16-14/h1,3-4,11,21H,2,5-10H2,(H,15,16,17)
InChIKeyRAIFEYOAPUTAMV-UHFFFAOYSA-N
XLogP0.48
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol?
The IUPAC name of 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol (CID 97405511) is 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol.
What is the SMILES notation for 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol?
The canonical SMILES for 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol is OCCN1CCCn2cnc(CNc3ncccn3)c2C1.
What is the InChIKey of 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol?
The InChIKey is RAIFEYOAPUTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c21-8-7-19-5-2-6-20-11-18-12(13(20)10-19)9-17-14-15-3-1-4-16-14/h1,3-4,11,21H,2,5-10H2,(H,15,16,17).
What are the key properties of 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol?
2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol has a molecular weight of 288.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanol is sourced from PubChem (CID 97405511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).