2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile

C14H11N3O2 — CID 70547650

IUPAC2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
SMILESC/C=C\c1ccccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O2/c1-2-5-10-6-3-4-7-12(10)17-9-11(8-15)13(18)16-14(17)19/h2-7,9H,1H3,(H,16,18,19)/b5-2-
InChIKeyJAMGMUWPXVUAQO-DJWKRKHSSA-N
MW253.26 g/mol
LogP1.43
Rot. Bonds2

About 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 70547650) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
PubChem CID70547650
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
SMILESC/C=C\c1ccccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H11N3O2/c1-2-5-10-6-3-4-7-12(10)17-9-11(8-15)13(18)16-14(17)19/h2-7,9H,1H3,(H,16,18,19)/b5-2-
InChIKeyJAMGMUWPXVUAQO-DJWKRKHSSA-N
XLogP1.43
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873758
1-(3-chloro-2-fluorophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79876423
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 3846016
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644
2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile
CID 79876422
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519702
1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875390
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 104850150
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875583

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile (CID 70547650) is 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile is C/C=C\c1ccccc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is JAMGMUWPXVUAQO-DJWKRKHSSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-2-5-10-6-3-4-7-12(10)17-9-11(8-15)13(18)16-14(17)19/h2-7,9H,1H3,(H,16,18,19)/b5-2-.
What are the key properties of 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).