ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione

C19H27N3O3 — CID 142209899

IUPACethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
SMILESCC.CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H21N3O3.C2H6/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21;1-2/h4-7,10-11,18,21H,3,8-9H2,1-2H3,(H,19,23);1-2H3/b5-4+;
InChIKeyDVUUCHULMVSALY-FXRZFVDSSA-N
MW345.44 g/mol
LogP2.73
Rot. Bonds6

About ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione

ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 142209899) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
PubChem CID142209899
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
SMILESCC.CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H21N3O3.C2H6/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21;1-2/h4-7,10-11,18,21H,3,8-9H2,1-2H3,(H,19,23);1-2H3/b5-4+;
InChIKeyDVUUCHULMVSALY-FXRZFVDSSA-N
XLogP2.73
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione (CID 142209899) is ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione is CC.CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C.
What is the InChIKey of ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DVUUCHULMVSALY-FXRZFVDSSA-N. The full InChI is InChI=1S/C17H21N3O3.C2H6/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21;1-2/h4-7,10-11,18,21H,3,8-9H2,1-2H3,(H,19,23);1-2H3/b5-4+;.
What are the key properties of ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione has a molecular weight of 345.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142209899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).