ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate

C19H25N5O5 — CID 135931789

IUPACethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc(N=C(N)Nc2cc(OC)ccc2OC)[nH]c1=O
InChIInChI=1S/C19H25N5O5/c1-5-29-16(25)9-7-13-11(2)21-19(23-17(13)26)24-18(20)22-14-10-12(27-3)6-8-15(14)28-4/h6,8,10H,5,7,9H2,1-4H3,(H4,20,21,22,23,24,26)
InChIKeyAQRJATZOZGDWFU-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.65
Rot. Bonds8

About ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate

ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate (PubChem CID 135931789) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate
PubChem CID135931789
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Nameethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc(N=C(N)Nc2cc(OC)ccc2OC)[nH]c1=O
InChIInChI=1S/C19H25N5O5/c1-5-29-16(25)9-7-13-11(2)21-19(23-17(13)26)24-18(20)22-14-10-12(27-3)6-8-15(14)28-4/h6,8,10H,5,7,9H2,1-4H3,(H4,20,21,22,23,24,26)
InChIKeyAQRJATZOZGDWFU-UHFFFAOYSA-N
XLogP1.65
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082
1-(5-chloro-2-methoxyphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135450417
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803925
2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
CID 135802191
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
(3E)-3-amino-N-(2,5-dimethoxyphenyl)-3-hydroxyiminopropanamide
CID 42588010
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135602302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate (CID 135931789) is ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate is CCOC(=O)CCc1c(C)nc(N=C(N)Nc2cc(OC)ccc2OC)[nH]c1=O.
What is the InChIKey of ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate?
The InChIKey is AQRJATZOZGDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-5-29-16(25)9-7-13-11(2)21-19(23-17(13)26)24-18(20)22-14-10-12(27-3)6-8-15(14)28-4/h6,8,10H,5,7,9H2,1-4H3,(H4,20,21,22,23,24,26).
What are the key properties of ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate?
ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate has a molecular weight of 403.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoate is sourced from PubChem (CID 135931789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).