5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine

C17H22BrN3 — CID 66306756

IUPAC5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine
SMILESCCCc1nc(Cc2cccc(C)c2)nc(NCC)c1Br
InChIInChI=1S/C17H22BrN3/c1-4-7-14-16(18)17(19-5-2)21-15(20-14)11-13-9-6-8-12(3)10-13/h6,8-10H,4-5,7,11H2,1-3H3,(H,19,20,21)
InChIKeyPMIDEKNBPZRADB-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.52
Rot. Bonds6

About 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine

5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine (PubChem CID 66306756) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine
PubChem CID66306756
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine
SMILESCCCc1nc(Cc2cccc(C)c2)nc(NCC)c1Br
InChIInChI=1S/C17H22BrN3/c1-4-7-14-16(18)17(19-5-2)21-15(20-14)11-13-9-6-8-12(3)10-13/h6,8-10H,4-5,7,11H2,1-3H3,(H,19,20,21)
InChIKeyPMIDEKNBPZRADB-UHFFFAOYSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine (CID 66306756) is 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine is CCCc1nc(Cc2cccc(C)c2)nc(NCC)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine?
The InChIKey is PMIDEKNBPZRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-4-7-14-16(18)17(19-5-2)21-15(20-14)11-13-9-6-8-12(3)10-13/h6,8-10H,4-5,7,11H2,1-3H3,(H,19,20,21).
What are the key properties of 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine?
5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine has a molecular weight of 348.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]-6-propylpyrimidin-4-amine is sourced from PubChem (CID 66306756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).