1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C14H13N3O3 — CID 2823142

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccccc1CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O3/c1-20-12-5-3-2-4-10(12)6-7-17-9-11(8-15)13(18)16-14(17)19/h2-5,9H,6-7H2,1H3,(H,16,18,19)
InChIKeySBRXOUSWRPKEPV-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.66
Rot. Bonds4

About 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2823142) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2823142
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccccc1CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O3/c1-20-12-5-3-2-4-10(12)6-7-17-9-11(8-15)13(18)16-14(17)19/h2-5,9H,6-7H2,1H3,(H,16,18,19)
InChIKeySBRXOUSWRPKEPV-UHFFFAOYSA-N
XLogP0.66
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-hydroxy-1-[2-(2-methoxyphenyl)ethyl]pyrimidin-2(1H)-one
CID 4909850
5-(4-Methoxybenzyl)-2,4-pyrimidinediol
CID 867850
N-(2-methoxyphenethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
CID 7196356
5-[(3-methoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 309840
Uracil, 5-fluoro-1-(p-methoxybenzyl)-
CID 3069741
5-(3-methoxyphenyl)-2,4(1H,3H)-pyrimidinedione
CID 1211817
5-(3-Ethoxy-benzyl)-1H-pyrimidine-2,4-dione
CID 309826
1-(3,4-Dimethoxyphenethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 2763641
5-(2-Methoxy-benzyl)-1H-pyrimidine-2,4-dione
CID 10421443
4-[5-(2,4-Dioxopyrimidin-1-yl)pentoxy]benzonitrile
CID 71722570
N-(2-(2-Methoxyphenyl)ethyl)-N-methylurea
CID 3052720
2,4(1H,3H)-Pyrimidinedione, 1-(2-(3-methyl-4-(1-methylethoxy)phenyl)ethyl)-
CID 5744037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 2823142) is 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is COc1ccccc1CCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SBRXOUSWRPKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-12-5-3-2-4-10(12)6-7-17-9-11(8-15)13(18)16-14(17)19/h2-5,9H,6-7H2,1H3,(H,16,18,19).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2823142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).