5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

C17H19N7O2 — CID 90763598

IUPAC5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CCOCC1
InChIInChI=1S/C17H19N7O2/c18-14(9-1-2-12-11(7-9)24-17(20)26-12)13-15(19)21-8-22-16(13)23-10-3-5-25-6-4-10/h1-2,7-8,10,18H,3-6H2,(H2,20,24)(H3,19,21,22,23)/b18-14+
InChIKeyYDDUORQKJTUHFF-NBVRZTHBSA-N
MW353.39 g/mol
LogP1.79
Rot. Bonds4

About 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (PubChem CID 90763598) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
PubChem CID90763598
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CCOCC1
InChIInChI=1S/C17H19N7O2/c18-14(9-1-2-12-11(7-9)24-17(20)26-12)13-15(19)21-8-22-16(13)23-10-3-5-25-6-4-10/h1-2,7-8,10,18H,3-6H2,(H2,20,24)(H3,19,21,22,23)/b18-14+
InChIKeyYDDUORQKJTUHFF-NBVRZTHBSA-N
XLogP1.79
TPSA148.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (CID 90763598) is 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NC1CCOCC1.
What is the InChIKey of 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The InChIKey is YDDUORQKJTUHFF-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H19N7O2/c18-14(9-1-2-12-11(7-9)24-17(20)26-12)13-15(19)21-8-22-16(13)23-10-3-5-25-6-4-10/h1-2,7-8,10,18H,3-6H2,(H2,20,24)(H3,19,21,22,23)/b18-14+.
What are the key properties of 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine has a molecular weight of 353.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90763598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).