5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione

C17H17N7O4 — CID 102471029

IUPAC5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N=C2N=C(N)N=C2Cc2ccc3c(c2)OCO3)c(N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N7O4/c1-23-14(12(18)15(25)24(2)17(23)26)21-13-9(20-16(19)22-13)5-8-3-4-10-11(6-8)28-7-27-10/h3-4,6H,5,7,18H2,1-2H3,(H2,19,21,22)
InChIKeyBPZXNQQIFZPXQZ-UHFFFAOYSA-N
MW383.37 g/mol
LogP-0.56
Rot. Bonds3

About 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione

5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 102471029) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID102471029
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N=C2N=C(N)N=C2Cc2ccc3c(c2)OCO3)c(N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17N7O4/c1-23-14(12(18)15(25)24(2)17(23)26)21-13-9(20-16(19)22-13)5-8-3-4-10-11(6-8)28-7-27-10/h3-4,6H,5,7,18H2,1-2H3,(H2,19,21,22)
InChIKeyBPZXNQQIFZPXQZ-UHFFFAOYSA-N
XLogP-0.56
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione (CID 102471029) is 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N=C2N=C(N)N=C2Cc2ccc3c(c2)OCO3)c(N)c(=O)n(C)c1=O.
What is the InChIKey of 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BPZXNQQIFZPXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-23-14(12(18)15(25)24(2)17(23)26)21-13-9(20-16(19)22-13)5-8-3-4-10-11(6-8)28-7-27-10/h3-4,6H,5,7,18H2,1-2H3,(H2,19,21,22).
What are the key properties of 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione?
5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 383.37 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)imidazol-4-ylidene]amino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 102471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).