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

C16H19N5O3 — CID 135449233

IUPACmethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C16H19N5O3/c1-9-4-5-12(10(2)6-9)19-15(17)21-16-18-11(7-13(22)20-16)8-14(23)24-3/h4-7H,8H2,1-3H3,(H4,17,18,19,20,21,22)
InChIKeyIKBHJBQFXFAPNY-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.16
Rot. Bonds4

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

methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135449233) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135449233
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namemethyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1
InChIInChI=1S/C16H19N5O3/c1-9-4-5-12(10(2)6-9)19-15(17)21-16-18-11(7-13(22)20-16)8-14(23)24-3/h4-7H,8H2,1-3H3,(H4,17,18,19,20,21,22)
InChIKeyIKBHJBQFXFAPNY-UHFFFAOYSA-N
XLogP1.16
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.16
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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Related Compounds

ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
CID 135433168
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364
N-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)phenyl]acetamide
CID 136245108
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
ethyl {2-[N'-(2,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
CID 135466646
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-[2-[[amino-(2-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135438689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135449233) is methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1.
What is the InChIKey of methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is IKBHJBQFXFAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9-4-5-12(10(2)6-9)19-15(17)21-16-18-11(7-13(22)20-16)8-14(23)24-3/h4-7H,8H2,1-3H3,(H4,17,18,19,20,21,22).
What are the key properties of methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 329.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-[amino-(2,4-dimethylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135449233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).