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

C15H17N5O4 — CID 135406769

IUPACmethyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(N=C(N)Nc2ccccc2OC)n1
InChIInChI=1S/C15H17N5O4/c1-23-11-6-4-3-5-10(11)18-14(16)20-15-17-9(7-12(21)19-15)8-13(22)24-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyMGFMZQPFCZUPQV-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.55
Rot. Bonds5

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

methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135406769) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135406769
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(N=C(N)Nc2ccccc2OC)n1
InChIInChI=1S/C15H17N5O4/c1-23-11-6-4-3-5-10(11)18-14(16)20-15-17-9(7-12(21)19-15)8-13(22)24-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21)
InChIKeyMGFMZQPFCZUPQV-UHFFFAOYSA-N
XLogP0.55
TPSA131.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135602302
1-(5-chloro-2-methoxyphenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135538304
1-(2-methoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645184
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2,4-dimethoxyphenyl)guanidine
CID 136824233
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135883199
1-(3-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135513481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135406769) is methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(N=C(N)Nc2ccccc2OC)n1.
What is the InChIKey of methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is MGFMZQPFCZUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-23-11-6-4-3-5-10(11)18-14(16)20-15-17-9(7-12(21)19-15)8-13(22)24-2/h3-7H,8H2,1-2H3,(H4,16,17,18,19,20,21).
What are the key properties of methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 331.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135406769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).