2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

C14H18N4O — CID 66021668

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c3c(c2=O)CCCCC3)n1
InChIInChI=1S/C14H18N4O/c1-9-8-10(2)16-14(15-9)18-13(19)11-6-4-3-5-7-12(11)17-18/h8,17H,3-7H2,1-2H3
InChIKeyNZVVGJMGCXJMGB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.84
Rot. Bonds1

About 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one

2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (PubChem CID 66021668) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
PubChem CID66021668
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
SMILESCc1cc(C)nc(-n2[nH]c3c(c2=O)CCCCC3)n1
InChIInChI=1S/C14H18N4O/c1-9-8-10(2)16-14(15-9)18-13(19)11-6-4-3-5-7-12(11)17-18/h8,17H,3-7H2,1-2H3
InChIKeyNZVVGJMGCXJMGB-UHFFFAOYSA-N
XLogP1.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one (CID 66021668) is 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is Cc1cc(C)nc(-n2[nH]c3c(c2=O)CCCCC3)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
The InChIKey is NZVVGJMGCXJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9-8-10(2)16-14(15-9)18-13(19)11-6-4-3-5-7-12(11)17-18/h8,17H,3-7H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one?
2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one has a molecular weight of 258.32 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one is sourced from PubChem (CID 66021668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).