[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

C14H17ClN5O2+ — CID 135500237

IUPAC[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOCc1cc(=O)[nH]c([NH+]=C(N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21)/p+1
InChIKeyIBTQESBGFHZRBM-UHFFFAOYSA-O
MW322.78 g/mol
LogP0.02
Rot. Bonds4

About [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium

[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (PubChem CID 135500237) has the molecular formula C14H17ClN5O2+ and a molecular weight of 322.78 g/mol. Its IUPAC name is [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
PubChem CID135500237
Molecular FormulaC14H17ClN5O2+
Molecular Weight322.78 g/mol
Exact Mass322.11
IUPAC Name[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCOCc1cc(=O)[nH]c([NH+]=C(N)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21)/p+1
InChIKeyIBTQESBGFHZRBM-UHFFFAOYSA-O
XLogP0.02
TPSA107.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(naphthalen-1-ylamino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135463316
2-(2,3-dimethylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778710
[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
CID 135738710
1-(3-chloro-2-methylphenyl)-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135996106
N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687202
[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135797972
1-(3-chloro-2-methylphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
2-(2,6-difluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741544
2-(2-chloro-4-fluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741545
N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
CID 175751021
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135749002

Frequently Asked Questions

What is the IUPAC name of [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium (CID 135500237) is [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is COCc1cc(=O)[nH]c([NH+]=C(N)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
The InChIKey is IBTQESBGFHZRBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)18-13(16)20-14-17-9(7-22-2)6-12(21)19-14/h3-6H,7H2,1-2H3,(H4,16,17,18,19,20,21)/p+1.
What are the key properties of [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium?
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium has a molecular weight of 322.78 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135500237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).