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

C12H13ClN5O+ — CID 135708314

IUPAC[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
SMILESCc1cc(=O)[nH]c([NH+]=C(N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)/p+1
InChIKeyNBQWRVCOQQZQCH-UHFFFAOYSA-O
MW278.72 g/mol
LogP-0.13
Rot. Bonds2

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

[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium (PubChem CID 135708314) has the molecular formula C12H13ClN5O+ and a molecular weight of 278.72 g/mol. Its IUPAC name is [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium.

Molecular Properties

Compound Name[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
PubChem CID135708314
Molecular FormulaC12H13ClN5O+
Molecular Weight278.72 g/mol
Exact Mass278.08
IUPAC Name[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
SMILESCc1cc(=O)[nH]c([NH+]=C(N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)/p+1
InChIKeyNBQWRVCOQQZQCH-UHFFFAOYSA-O
XLogP-0.13
TPSA97.77 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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
[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500238
[amino-(3-chloro-2-methylanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500237
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
CID 135690247
[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
CID 135738710
[amino-(3-methylanilino)methylidene]-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135522600
[amino-(2,6-difluoroanilino)methylidene]-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135583543
2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958405
1-(4-chlorophenyl)-2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136601444
2-chloro-N-(4-chlorophenyl)-4,6-dimethylpyridine-3-carboxamide
CID 4862033
2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958505
N-(4-chlorophenyl)-2-hydrazinyl-6-methylpyridine-4-carboxamide
CID 113379184

Frequently Asked Questions

What is the IUPAC name of [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium?
The IUPAC name of [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium (CID 135708314) is [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium.
What is the SMILES notation for [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium?
The canonical SMILES for [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium is Cc1cc(=O)[nH]c([NH+]=C(N)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium?
The InChIKey is NBQWRVCOQQZQCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)/p+1.
What are the key properties of [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium?
[amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium has a molecular weight of 278.72 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chloroanilino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium is sourced from PubChem (CID 135708314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).