4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde

C20H21N3O4S — CID 134923644

IUPAC4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCOc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-15-9-7-14(8-10-15)23(12-16-6-5-11-28-16)18-17(13-24)19(25)22(3)20(26)21(18)2/h5-11,13H,4,12H2,1-3H3
InChIKeyYZSUFPYNJPAKNB-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.69
Rot. Bonds7

About 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde

4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 134923644) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID134923644
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCOc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-15-9-7-14(8-10-15)23(12-16-6-5-11-28-16)18-17(13-24)19(25)22(3)20(26)21(18)2/h5-11,13H,4,12H2,1-3H3
InChIKeyYZSUFPYNJPAKNB-UHFFFAOYSA-N
XLogP2.69
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Ethoxyphenyl)-1-methyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 2180088
(5Z)-1-(4-ethoxyphenyl)-5-(thien-2-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2226076
N-(4-ethoxyphenyl)-2-{3-[2-(3-methylthiophen-2-yl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl}acetamide
CID 4917870
2-[2,5-dioxo-1-phenyl-3-(2-thien-2-ylethyl)imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918757
2-(4-Ethoxy-phenylamino)-3-thiophen-2-ylmethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 6602659
2-(4-Methoxy-phenylamino)-3-thiophen-2-ylmethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 6603465
(Z)-2-Cyano-N-(2-cyano-ethyl)-N-(4-methoxy-phenyl)-3-thiophen-2-yl-acrylamide
CID 1562630
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1602504
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxo-3-(2-thien-2-ylethyl)imidazolidin-4-yl]acetamide
CID 12004908
(2E)-2-cyano-N-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(2-thienyl)prop-2-enamide
CID 1562631
3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 9551437
3-(4-Methoxyphenyl)-1-phenyl-3-[(thiophen-2-YL)methyl]urea
CID 16015960

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde (CID 134923644) is 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde is CCOc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is YZSUFPYNJPAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-15-9-7-14(8-10-15)23(12-16-6-5-11-28-16)18-17(13-24)19(25)22(3)20(26)21(18)2/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 399.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 134923644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).