1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C15H15N3O2 — CID 20519702

IUPAC1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O2/c1-15(2,3)11-4-6-12(7-5-11)18-9-10(8-16)13(19)17-14(18)20/h4-7,9H,1-3H3,(H,17,19,20)
InChIKeyIPQVTHRAHQFZLQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.69
Rot. Bonds1

About 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519702) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519702
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O2/c1-15(2,3)11-4-6-12(7-5-11)18-9-10(8-16)13(19)17-14(18)20/h4-7,9H,1-3H3,(H,17,19,20)
InChIKeyIPQVTHRAHQFZLQ-UHFFFAOYSA-N
XLogP1.69
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
1-(4-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13014496
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13014470
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 3846016
2,4-dioxo-1-[4-(trifluoromethyl)thiophen-2-yl]pyrimidine-5-carbonitrile
CID 20519633
5-methyl-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 137353586
1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
CID 70547650
1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 106329248
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519702) is 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is CC(C)(C)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is IPQVTHRAHQFZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-15(2,3)11-4-6-12(7-5-11)18-9-10(8-16)13(19)17-14(18)20/h4-7,9H,1-3H3,(H,17,19,20).
What are the key properties of 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).