5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine

C12H15IN4S — CID 66304558

IUPAC5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2csc(C)n2)ncc1I
InChIInChI=1S/C12H15IN4S/c1-3-4-14-12-10(13)6-15-11(17-12)5-9-7-18-8(2)16-9/h6-7H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyPWBSHPFACMKXNK-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.26
Rot. Bonds5

About 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine

5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine (PubChem CID 66304558) has the molecular formula C12H15IN4S and a molecular weight of 374.25 g/mol. Its IUPAC name is 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine
PubChem CID66304558
Molecular FormulaC12H15IN4S
Molecular Weight374.25 g/mol
Exact Mass374.01
IUPAC Name5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2csc(C)n2)ncc1I
InChIInChI=1S/C12H15IN4S/c1-3-4-14-12-10(13)6-15-11(17-12)5-9-7-18-8(2)16-9/h6-7H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyPWBSHPFACMKXNK-UHFFFAOYSA-N
XLogP3.26
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine?
The IUPAC name of 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine (CID 66304558) is 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine is CCCNc1nc(Cc2csc(C)n2)ncc1I.
What is the InChIKey of 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine?
The InChIKey is PWBSHPFACMKXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4S/c1-3-4-14-12-10(13)6-15-11(17-12)5-9-7-18-8(2)16-9/h6-7H,3-5H2,1-2H3,(H,14,15,17).
What are the key properties of 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine?
5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine has a molecular weight of 374.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66304558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).