4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide

C13H20IN5O — CID 129019409

IUPAC4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(N)nc(CCC)nc1NC1CCOCC1
InChIInChI=1S/C13H20IN5O/c1-2-3-9-18-12(16)10(11(14)15)13(19-9)17-8-4-6-20-7-5-8/h8,15H,2-7H2,1H3,(H3,16,17,18,19)/b15-11-
InChIKeyISAVFOCYBRFYJB-PTNGSMBKSA-N
MW389.24 g/mol
LogP2.36
Rot. Bonds5

About 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide

4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide (PubChem CID 129019409) has the molecular formula C13H20IN5O and a molecular weight of 389.24 g/mol. Its IUPAC name is 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide.

Molecular Properties

Compound Name4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide
PubChem CID129019409
Molecular FormulaC13H20IN5O
Molecular Weight389.24 g/mol
Exact Mass389.07
IUPAC Name4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide
SMILES[H]/N=C(\I)c1c(N)nc(CCC)nc1NC1CCOCC1
InChIInChI=1S/C13H20IN5O/c1-2-3-9-18-12(16)10(11(14)15)13(19-9)17-8-4-6-20-7-5-8/h8,15H,2-7H2,1H3,(H3,16,17,18,19)/b15-11-
InChIKeyISAVFOCYBRFYJB-PTNGSMBKSA-N
XLogP2.36
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide?
The IUPAC name of 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide (CID 129019409) is 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide.
What is the SMILES notation for 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide?
The canonical SMILES for 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide is [H]/N=C(\I)c1c(N)nc(CCC)nc1NC1CCOCC1.
What is the InChIKey of 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide?
The InChIKey is ISAVFOCYBRFYJB-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H20IN5O/c1-2-3-9-18-12(16)10(11(14)15)13(19-9)17-8-4-6-20-7-5-8/h8,15H,2-7H2,1H3,(H3,16,17,18,19)/b15-11-.
What are the key properties of 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide?
4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide has a molecular weight of 389.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(oxan-4-ylamino)-2-propylpyrimidine-5-carboximidoyl iodide is sourced from PubChem (CID 129019409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).