1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C14H19N3O3 — CID 79874883

IUPAC1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC1(C)CCC(O)(Cn2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C14H19N3O3/c1-13(2)3-5-14(20,6-4-13)9-17-8-10(7-15)11(18)16-12(17)19/h8,20H,3-6,9H2,1-2H3,(H,16,18,19)
InChIKeyNUHFGWIPFZLEQS-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.74
Rot. Bonds2

About 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874883) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874883
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC1(C)CCC(O)(Cn2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C14H19N3O3/c1-13(2)3-5-14(20,6-4-13)9-17-8-10(7-15)11(18)16-12(17)19/h8,20H,3-6,9H2,1-2H3,(H,16,18,19)
InChIKeyNUHFGWIPFZLEQS-UHFFFAOYSA-N
XLogP0.74
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79874883) is 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CC1(C)CCC(O)(Cn2cc(C#N)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is NUHFGWIPFZLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-13(2)3-5-14(20,6-4-13)9-17-8-10(7-15)11(18)16-12(17)19/h8,20H,3-6,9H2,1-2H3,(H,16,18,19).
What are the key properties of 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 277.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).