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

C17H21N5O5 — CID 135602302

IUPACethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C17H21N5O5/c1-4-27-15(24)8-11-7-14(23)21-17(20-11)22-16(18)19-10-5-12(25-2)9-13(6-10)26-3/h5-7,9H,4,8H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyYXXMARMYCTYSBS-UHFFFAOYSA-N
MW375.39 g/mol
LogP0.95
Rot. Bonds7

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

ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135602302) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135602302
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C17H21N5O5/c1-4-27-15(24)8-11-7-14(23)21-17(20-11)22-16(18)19-10-5-12(25-2)9-13(6-10)26-3/h5-7,9H,4,8H2,1-3H3,(H4,18,19,20,21,22,23)
InChIKeyYXXMARMYCTYSBS-UHFFFAOYSA-N
XLogP0.95
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.95
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

methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
1-(3,5-dimethoxyphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135883205
1-(3-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135513481
1-(3,5-dichlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136510615
1-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135471732
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
CID 135463217
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
2-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]-1-(3-methylphenyl)guanidine
CID 135838337
ethyl 2-[2-[(Z)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135414608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135602302) is ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is YXXMARMYCTYSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-4-27-15(24)8-11-7-14(23)21-17(20-11)22-16(18)19-10-5-12(25-2)9-13(6-10)26-3/h5-7,9H,4,8H2,1-3H3,(H4,18,19,20,21,22,23).
What are the key properties of ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 375.39 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135602302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).