N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine

C17H22IN3 — CID 66300931

IUPACN-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(Cc2ccc(C)cc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-5-19-17-15(18)16(11(2)3)20-14(21-17)10-13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3,(H,19,20,21)
InChIKeyZJHDCSIVPCNICV-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.54
Rot. Bonds5

About N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine

N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66300931) has the molecular formula C17H22IN3 and a molecular weight of 395.29 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID66300931
Molecular FormulaC17H22IN3
Molecular Weight395.29 g/mol
Exact Mass395.09
IUPAC NameN-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(Cc2ccc(C)cc2)nc(C(C)C)c1I
InChIInChI=1S/C17H22IN3/c1-5-19-17-15(18)16(11(2)3)20-14(21-17)10-13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3,(H,19,20,21)
InChIKeyZJHDCSIVPCNICV-UHFFFAOYSA-N
XLogP4.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.54
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

2-[(3-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66299752
2-benzyl-5-iodo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300352
2-[(dimethylamino)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 79089362
2-[(2-chlorophenyl)methyl]-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66298770
5-iodo-6-methyl-2-[(4-methylphenyl)methyl]-N-propylpyrimidin-4-amine
CID 66306718
N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66300738
5-bromo-N-ethyl-6-propan-2-yl-2-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 66298932
N-ethyl-5-iodo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
CID 66297954
2-[(4-chlorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 66300863
2-ethyl-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300921
2-(2,6-dimethyl-4-pyridinyl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 107504360
2-benzyl-N-ethyl-5-iodo-6-propylpyrimidin-4-amine
CID 66306395

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine (CID 66300931) is N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine is CCNc1nc(Cc2ccc(C)cc2)nc(C(C)C)c1I.
What is the InChIKey of N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is ZJHDCSIVPCNICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3/c1-5-19-17-15(18)16(11(2)3)20-14(21-17)10-13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3,(H,19,20,21).
What are the key properties of N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine?
N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 395.29 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-[(4-methylphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66300931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).