1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C15H21N5O4 — CID 91774898

IUPAC1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCOc1cc(N2CCCn3nc(C(O)CO)cc3C2)nc(OC)n1
InChIInChI=1S/C15H21N5O4/c1-23-14-7-13(16-15(17-14)24-2)19-4-3-5-20-10(8-19)6-11(18-20)12(22)9-21/h6-7,12,21-22H,3-5,8-9H2,1-2H3
InChIKeyICLVLVMCEBYJGF-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.13
Rot. Bonds5

About 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91774898) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91774898
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCOc1cc(N2CCCn3nc(C(O)CO)cc3C2)nc(OC)n1
InChIInChI=1S/C15H21N5O4/c1-23-14-7-13(16-15(17-14)24-2)19-4-3-5-20-10(8-19)6-11(18-20)12(22)9-21/h6-7,12,21-22H,3-5,8-9H2,1-2H3
InChIKeyICLVLVMCEBYJGF-UHFFFAOYSA-N
XLogP0.13
TPSA105.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91774898) is 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is COc1cc(N2CCCn3nc(C(O)CO)cc3C2)nc(OC)n1.
What is the InChIKey of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is ICLVLVMCEBYJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-23-14-7-13(16-15(17-14)24-2)19-4-3-5-20-10(8-19)6-11(18-20)12(22)9-21/h6-7,12,21-22H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 335.36 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91774898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).