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

C15H17N5O3 — CID 135473416

IUPACmethyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1
InChIInChI=1S/C15H17N5O3/c1-9-3-5-10(6-4-9)17-14(16)20-15-18-11(7-12(21)19-15)8-13(22)23-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyMMRWPONEXHGXHR-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.85
Rot. Bonds4

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

methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135473416) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135473416
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1
InChIInChI=1S/C15H17N5O3/c1-9-3-5-10(6-4-9)17-14(16)20-15-18-11(7-12(21)19-15)8-13(22)23-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyMMRWPONEXHGXHR-UHFFFAOYSA-N
XLogP0.85
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.85
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

6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
CID 135433168
6-methyl-5-(3-methylbutyl)-2-[(4-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135462206
2-(4-butylanilino)-6-propyl-1H-pyrimidin-4-one
CID 135509364
N-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)phenyl]acetamide
CID 136245108
2-Amino-5-nitroso-6-(4-toluidino)-4-pyrimidinol
CID 135408648
2-[6-(Methoxymethyl)-4-oxo-1,4-dihydropyrimidin-2-yl]-1-(4-methylphenyl)guanidine
CID 135473118
Methyl(2-{[imino(4-isopropylanilino)methyl]amino}-6-oxo-3,6-dihydro-4-pyrimidinyl)acetate
CID 135460480
N-[6-(methoxymethyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]-N''-(3-methylphenyl)guanidine
CID 135481555
2-p-Tolylamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135399526
2-Amino-5-ethyl-6-(o-tolylamino)pyrimidin-4(1H)-one
CID 135408562
5-allyl-6-amino-2-(3-ethyl-4-methylphenylamino)pyrimidin-4(3H)-one
CID 136094775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135473416) is methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1.
What is the InChIKey of methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is MMRWPONEXHGXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-3-5-10(6-4-9)17-14(16)20-15-18-11(7-12(21)19-15)8-13(22)23-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21).
What are the key properties of methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(E)-[amino-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 315.33 g/mol, XLogP of 0.85, 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-(4-methylanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135473416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).