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

C14H15N5O3 — CID 135401701

IUPACmethyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1
InChIInChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20)
InChIKeyMWTPCPRKXVJBQQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.54
Rot. Bonds4

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

methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135401701) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135401701
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Namemethyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1
InChIInChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20)
InChIKeyMWTPCPRKXVJBQQ-UHFFFAOYSA-N
XLogP0.54
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.54
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

N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
CID 135433168
2-[(3-fluorophenyl)amino]-6-methylpyrimidin-4(3H)-one
CID 135459606
1-(4-fluorophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135452283
Methyl(2-{[imino(4-isopropylanilino)methyl]amino}-6-oxo-3,6-dihydro-4-pyrimidinyl)acetate
CID 135460480
N''-(4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-yl)-N-phenylguanidine
CID 135521508
methyl {2-[N'-(4-methylphenyl)carbamimidamido]-6-oxo-1,6-dihydropyrimidin-4-yl}acetate
CID 135473416
2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135567364
2-(4-Oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-1-phenylguanidine
CID 135441038
2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
CID 135497560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135401701) is methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1.
What is the InChIKey of methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is MWTPCPRKXVJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20).
What are the key properties of methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(E)-[amino(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 301.31 g/mol, XLogP of 0.54, 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(anilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135401701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).