[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

C14H16N5O3+ — CID 135500238

IUPAC[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOC(=O)Cc1cc(=O)[nH]c([NH+]=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)/p+1
InChIKeyMWTPCPRKXVJBQQ-UHFFFAOYSA-O
MW302.31 g/mol
LogP-1.38
Rot. Bonds4

About [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (PubChem CID 135500238) has the molecular formula C14H16N5O3+ and a molecular weight of 302.31 g/mol. Its IUPAC name is [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
PubChem CID135500238
Molecular FormulaC14H16N5O3+
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOC(=O)Cc1cc(=O)[nH]c([NH+]=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)/p+1
InChIKeyMWTPCPRKXVJBQQ-UHFFFAOYSA-O
XLogP-1.38
TPSA124.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135583543
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
CID 135690247
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753
[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135797972
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135401699
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383

Frequently Asked Questions

What is the IUPAC name of [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (CID 135500238) is [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is COC(=O)Cc1cc(=O)[nH]c([NH+]=C(N)Nc2ccccc2)n1.
What is the InChIKey of [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The InChIKey is MWTPCPRKXVJBQQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium has a molecular weight of 302.31 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).