ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

C17H21N5O3 — CID 135466646

IUPACethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C17H21N5O3/c1-4-25-15(24)9-12-8-14(23)21-17(19-12)22-16(18)20-13-6-5-10(2)7-11(13)3/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyOAXWOCKHSNOSEJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135466646) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135466646
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C17H21N5O3/c1-4-25-15(24)9-12-8-14(23)21-17(19-12)22-16(18)20-13-6-5-10(2)7-11(13)3/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyOAXWOCKHSNOSEJ-UHFFFAOYSA-N
XLogP1.55
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
CID 135433168
Methyl(2-{[imino(4-isopropylanilino)methyl]amino}-6-oxo-3,6-dihydro-4-pyrimidinyl)acetate
CID 135460480
methyl {2-[N'-(4-methylphenyl)carbamimidamido]-6-oxo-1,6-dihydropyrimidin-4-yl}acetate
CID 135473416
2-Amino-5-ethyl-6-(o-tolylamino)pyrimidin-4(1H)-one
CID 135408562
1-(2,4-Dimethylphenyl)-3-(4-oxo-1,4,5,6,7,8-hexahydroquinazolin-2-yl)guanidine
CID 135473417
methyl {2-[N'-(2-methylphenyl)carbamimidamido]-6-oxo-1,6-dihydropyrimidin-4-yl}acetate
CID 135473403
methyl [(2Z)-2-{[N-(3-methylphenyl)carbamimidoyl]imino}-6-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]acetate
CID 135460431
2-(2,4-Dimethylphenyl)-1-[6-(methoxymethyl)-4-oxo-1,4-dihydropyrimidin-2-yl]guanidine
CID 135433344
methyl {2-[N'-(2,4-dimethylphenyl)carbamimidamido]-6-oxo-1,6-dihydropyrimidin-4-yl}acetate
CID 135449233
methyl 2-[2-[[amino-(2-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135438689
methyl [6-oxo-2-(N'-phenylcarbamimidamido)-1,6-dihydropyrimidin-4-yl]acetate
CID 135401701
N-(2,4-dimethylphenyl)-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
CID 135481551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135466646) is ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1.
What is the InChIKey of ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is OAXWOCKHSNOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-25-15(24)9-12-8-14(23)21-17(19-12)22-16(18)20-13-6-5-10(2)7-11(13)3/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23).
What are the key properties of ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 343.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135466646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).