[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium

C16H20N5O+ — CID 135441043

IUPAC[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
SMILESCc1cccc(NC(N)=[NH+]c2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C16H19N5O/c1-10-5-4-6-11(9-10)18-15(17)21-16-19-13-8-3-2-7-12(13)14(22)20-16/h4-6,9H,2-3,7-8H2,1H3,(H4,17,18,19,20,21,22)/p+1
InChIKeyUEFCYPAHBXDIQQ-UHFFFAOYSA-O
MW298.37 g/mol
LogP0.10
Rot. Bonds2

About [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium

[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium (PubChem CID 135441043) has the molecular formula C16H20N5O+ and a molecular weight of 298.37 g/mol. Its IUPAC name is [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium.

Molecular Properties

Compound Name[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
PubChem CID135441043
Molecular FormulaC16H20N5O+
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
SMILESCc1cccc(NC(N)=[NH+]c2nc3c(c(=O)[nH]2)CCCC3)c1
InChIInChI=1S/C16H19N5O/c1-10-5-4-6-11(9-10)18-15(17)21-16-19-13-8-3-2-7-12(13)14(22)20-16/h4-6,9H,2-3,7-8H2,1H3,(H4,17,18,19,20,21,22)/p+1
InChIKeyUEFCYPAHBXDIQQ-UHFFFAOYSA-O
XLogP0.10
TPSA97.77 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.10
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-(3-methylanilino)methylidene]-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135522600
[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
CID 135690245
[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium
CID 135505066
4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide
CID 135515813
N-(3-methylphenyl)-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 46295691
1-(2,4-dimethylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645093
1-(4-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135883195
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methylphenyl)acetamide
CID 7748031
(2S)-N-(3-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135763813
2-(2-hydroxy-5-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611958
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113

Frequently Asked Questions

What is the IUPAC name of [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The IUPAC name of [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium (CID 135441043) is [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium.
What is the SMILES notation for [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The canonical SMILES for [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium is Cc1cccc(NC(N)=[NH+]c2nc3c(c(=O)[nH]2)CCCC3)c1.
What is the InChIKey of [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The InChIKey is UEFCYPAHBXDIQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N5O/c1-10-5-4-6-11(9-10)18-15(17)21-16-19-13-8-3-2-7-12(13)14(22)20-16/h4-6,9H,2-3,7-8H2,1H3,(H4,17,18,19,20,21,22)/p+1.
What are the key properties of [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium has a molecular weight of 298.37 g/mol, XLogP of 0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium is sourced from PubChem (CID 135441043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).