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

C19H19N3O4S — CID 134875550

IUPAC4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCOc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-20-17(16(12-23)18(24)21(2)19(20)25)22(11-15-5-4-10-27-15)13-6-8-14(26-3)9-7-13/h4-10,12H,11H2,1-3H3
InChIKeyBGGKFGNSXCZNHU-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.30
Rot. Bonds6

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

4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 134875550) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID134875550
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCOc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-20-17(16(12-23)18(24)21(2)19(20)25)22(11-15-5-4-10-27-15)13-6-8-14(26-3)9-7-13/h4-10,12H,11H2,1-3H3
InChIKeyBGGKFGNSXCZNHU-UHFFFAOYSA-N
XLogP2.30
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.30
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

(5Z)-1-(4-ethoxyphenyl)-5-(thien-2-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2226076
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxo-3-(2-thien-2-ylethyl)imidazolidin-4-yl]acetamide
CID 4917814
2-{2,5-dioxo-1-phenyl-3-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}-N-(4-methoxyphenyl)acetamide
CID 4917828
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
(2E)-2-cyano-N-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(2-thienyl)prop-2-enamide
CID 1562631
2-[1-(4-methoxyphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-phenylacetamide
CID 4185974
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-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde (CID 134875550) is 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde is COc1ccc(N(Cc2cccs2)c2c(C=O)c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is BGGKFGNSXCZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-20-17(16(12-23)18(24)21(2)19(20)25)22(11-15-5-4-10-27-15)13-6-8-14(26-3)9-7-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde?
4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 385.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 134875550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).