1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile

C10H13N3O2 — CID 177129758

IUPAC1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCn1c(C#N)cc(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H13N3O2/c1-10(2,3)13-8(14)5-7(6-11)12(4)9(13)15/h5H,1-4H3
InChIKeyWVEBNOIAUQLCBC-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.17
Rot. Bonds

About 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile

1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile (PubChem CID 177129758) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
PubChem CID177129758
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCn1c(C#N)cc(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H13N3O2/c1-10(2,3)13-8(14)5-7(6-11)12(4)9(13)15/h5H,1-4H3
InChIKeyWVEBNOIAUQLCBC-UHFFFAOYSA-N
XLogP0.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,6-Trimethyl-2,4(1H,3H)-pyrimidinedione
CID 26075
N(1),N(3)-Diallyl-6-methyluracil
CID 173882
1,6-Dimethyl-3-ethyluracil
CID 21627127
1,3-Dimethyl-6-cyanouracil
CID 12205681
1,3-Diethyl-6-methyluracil
CID 12357931
2,4(1H,3H)-Pyrimidinedione, 3-(1,1-dimethylethyl)-6-methyl-, sodium salt (1:1)
CID 23695309
3-Tert-butyl-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 167416067
3-Tert-butyl-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 167416144
1-Methyl-3-(2-methylbutan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 169595676
3-Tert-butyl-6-(difluoromethyl)-1-methylpyrimidine-2,4-dione
CID 177129735
3-Tert-butyl-5-fluoro-1,6-dimethylpyrimidine-2,4-dione
CID 177129737
3-Tert-butyl-6-(fluoromethyl)-1-methylpyrimidine-2,4-dione
CID 177129762

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The IUPAC name of 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile (CID 177129758) is 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile is Cn1c(C#N)cc(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The InChIKey is WVEBNOIAUQLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-10(2,3)13-8(14)5-7(6-11)12(4)9(13)15/h5H,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2,6-dioxopyrimidine-4-carbonitrile is sourced from PubChem (CID 177129758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).