[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium

C16H18N5O3+ — CID 135505066

IUPAC[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium
SMILESNC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H17N5O3/c17-15(18-9-4-5-12-13(8-9)24-7-6-23-12)21-16-19-11-3-1-2-10(11)14(22)20-16/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20,21,22)/p+1
InChIKeyYQDLAYNTWHHDKX-UHFFFAOYSA-O
MW328.35 g/mol
LogP-0.83
Rot. Bonds2

About [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium

[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium (PubChem CID 135505066) has the molecular formula C16H18N5O3+ and a molecular weight of 328.35 g/mol. Its IUPAC name is [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium.

Molecular Properties

Compound Name[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium
PubChem CID135505066
Molecular FormulaC16H18N5O3+
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium
SMILESNC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H17N5O3/c17-15(18-9-4-5-12-13(8-9)24-7-6-23-12)21-16-19-11-3-1-2-10(11)14(22)20-16/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20,21,22)/p+1
InChIKeyYQDLAYNTWHHDKX-UHFFFAOYSA-O
XLogP-0.83
TPSA116.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-0.83
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
CID 135690245
7-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799559
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 7556408
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
1-(4-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135883195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide
CID 2291853
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
CID 20966659
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(furan-2-yl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 110331957
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722

Frequently Asked Questions

What is the IUPAC name of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium?
The IUPAC name of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium (CID 135505066) is [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium.
What is the SMILES notation for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium?
The canonical SMILES for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium is NC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium?
The InChIKey is YQDLAYNTWHHDKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O3/c17-15(18-9-4-5-12-13(8-9)24-7-6-23-12)21-16-19-11-3-1-2-10(11)14(22)20-16/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20,21,22)/p+1.
What are the key properties of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium?
[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium has a molecular weight of 328.35 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium is sourced from PubChem (CID 135505066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).