2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine

C17H22IN3 — CID 66300352

IUPAC2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2ccccc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-4-10-19-17-15(18)16(12(2)3)20-14(21-17)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20,21)
InChIKeyGVOZRAIKLJMYFU-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.62
Rot. Bonds6

About 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine

2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 66300352) has the molecular formula C17H22IN3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID66300352
Molecular FormulaC17H22IN3
Molecular Weight395.29 g/mol
Exact Mass395.09
IUPAC Name2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2ccccc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-4-10-19-17-15(18)16(12(2)3)20-14(21-17)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20,21)
InChIKeyGVOZRAIKLJMYFU-UHFFFAOYSA-N
XLogP4.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-propan-2-yl-N-propyl-2-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66299761
N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 66300931
5-iodo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300150
2-[(3-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66299752
2-(ethoxymethyl)-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300153
2-[2-(dimethylamino)ethyl]-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 115347066
5-iodo-2,6-di(propan-2-yl)-N-propylpyrimidin-4-amine
CID 66299368
2-[(2-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66298770
2-benzyl-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 66306395
5-iodo-6-methyl-2-[(4-methylphenyl)methyl]-N-propylpyrimidin-4-amine
CID 66306718
2-benzyl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 63485421
5-iodo-2-(6-methyl-2-pyridinyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299562

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 66300352) is 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1nc(Cc2ccccc2)nc(C(C)C)c1I.
What is the InChIKey of 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is GVOZRAIKLJMYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3/c1-4-10-19-17-15(18)16(12(2)3)20-14(21-17)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine?
2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 395.29 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66300352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).