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

C18H25N5O2 — CID 91770463

IUPAC1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1cc(C2CCC2)nc(N2CCCn3nc(C(O)CO)cc3C2)n1
InChIInChI=1S/C18H25N5O2/c1-12-8-15(13-4-2-5-13)20-18(19-12)22-6-3-7-23-14(10-22)9-16(21-23)17(25)11-24/h8-9,13,17,24-25H,2-7,10-11H2,1H3
InChIKeyYYFYODRMPWNBSF-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.69
Rot. Bonds4

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

1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91770463) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91770463
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1cc(C2CCC2)nc(N2CCCn3nc(C(O)CO)cc3C2)n1
InChIInChI=1S/C18H25N5O2/c1-12-8-15(13-4-2-5-13)20-18(19-12)22-6-3-7-23-14(10-22)9-16(21-23)17(25)11-24/h8-9,13,17,24-25H,2-7,10-11H2,1H3
InChIKeyYYFYODRMPWNBSF-UHFFFAOYSA-N
XLogP1.69
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91770463) is 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-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-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is Cc1cc(C2CCC2)nc(N2CCCn3nc(C(O)CO)cc3C2)n1.
What is the InChIKey of 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is YYFYODRMPWNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-8-15(13-4-2-5-13)20-18(19-12)22-6-3-7-23-14(10-22)9-16(21-23)17(25)11-24/h8-9,13,17,24-25H,2-7,10-11H2,1H3.
What are the key properties of 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 343.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91770463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).