ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

C17H21N5O3 — CID 135433168

IUPACethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H21N5O3/c1-4-25-15(24)9-13-8-14(23)21-17(20-13)22-16(18)19-12-6-5-10(2)11(3)7-12/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyKHZYTNTYZMAUIM-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135433168) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135433168
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C17H21N5O3/c1-4-25-15(24)9-13-8-14(23)21-17(20-13)22-16(18)19-12-6-5-10(2)11(3)7-12/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyKHZYTNTYZMAUIM-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135433168) is ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is KHZYTNTYZMAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-25-15(24)9-13-8-14(23)21-17(20-13)22-16(18)19-12-6-5-10(2)11(3)7-12/h5-8H,4,9H2,1-3H3,(H4,18,19,20,21,22,23).
What are the key properties of ethyl 2-[2-[(E)-[amino-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[2-[(E)-[amino-(3,4-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-(3,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135433168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).