1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile

C16H24N4O3 — CID 75446439

IUPAC1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(C)CC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CCO1
InChIInChI=1S/C16H24N4O3/c1-10(2)7-12-8-11(5-6-23-12)18-14-13(9-17)15(21)20(4)16(22)19(14)3/h10-12,18H,5-8H2,1-4H3
InChIKeyARPHWQFYFLLROB-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.96
Rot. Bonds4

About 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 75446439) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID75446439
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(C)CC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CCO1
InChIInChI=1S/C16H24N4O3/c1-10(2)7-12-8-11(5-6-23-12)18-14-13(9-17)15(21)20(4)16(22)19(14)3/h10-12,18H,5-8H2,1-4H3
InChIKeyARPHWQFYFLLROB-UHFFFAOYSA-N
XLogP0.96
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile (CID 75446439) is 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile is CC(C)CC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CCO1.
What is the InChIKey of 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ARPHWQFYFLLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-10(2)7-12-8-11(5-6-23-12)18-14-13(9-17)15(21)20(4)16(22)19(14)3/h10-12,18H,5-8H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 320.39 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[2-(2-methylpropyl)oxan-4-yl]amino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 75446439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).