1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile

C14H19N3O — CID 115529974

IUPAC1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile
SMILESCc1nccc(C(O)C2(C#N)CCCCCC2)n1
InChIInChI=1S/C14H19N3O/c1-11-16-9-6-12(17-11)13(18)14(10-15)7-4-2-3-5-8-14/h6,9,13,18H,2-5,7-8H2,1H3
InChIKeyLEWWETCHUKPKKJ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.68
Rot. Bonds2

About 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile

1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile (PubChem CID 115529974) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile
PubChem CID115529974
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile
SMILESCc1nccc(C(O)C2(C#N)CCCCCC2)n1
InChIInChI=1S/C14H19N3O/c1-11-16-9-6-12(17-11)13(18)14(10-15)7-4-2-3-5-8-14/h6,9,13,18H,2-5,7-8H2,1H3
InChIKeyLEWWETCHUKPKKJ-UHFFFAOYSA-N
XLogP2.68
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile (CID 115529974) is 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile is Cc1nccc(C(O)C2(C#N)CCCCCC2)n1.
What is the InChIKey of 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is LEWWETCHUKPKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-16-9-6-12(17-11)13(18)14(10-15)7-4-2-3-5-8-14/h6,9,13,18H,2-5,7-8H2,1H3.
What are the key properties of 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile?
1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 115529974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).